tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methane;methanol

C126H185ClN16O19S5 — CID 158779692

About tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methane;methanol

tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methane;methanol (PubChem CID 158779692) has the molecular formula C126H185ClN16O19S5 and a molecular weight of 2423.75 g/mol. Its IUPAC name is tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methane;methanol.

Molecular Properties

• Compound Name: tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methane;methanol
• PubChem CID: 158779692
• Molecular Formula: C126H185ClN16O19S5
• Molecular Weight: 2423.75 g/mol
• Exact Mass: 2421.23
• IUPAC Name: tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methane;methanol
• SMILES: C.CC(=O)C[C@H]1CCCc2sc3ncnc(Cl)c3c21.CC(=O)C[C@H]1CCCc2sc3ncnc(OC4CCC(N(C)C(=O)OC(C)(C)C)CC4)c3c21.CCC[C@H]1CCCc2sc3ncnc(OC4CCC(N(C)C(=O)OC(C)(C)C)CC4)c3c21.CN(C(=O)OC(C)(C)C)C1CCC(O)CC1.CN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CCO)CCC4)CC1.CO.[C-]#[N+]CC[C@H]1CCCc2sc3ncnc(OC4CCC(N(C)C(=O)OC(C)(C)C)CC4)c3c21
• InChI: InChI=1S/C25H34N4O3S.C25H35N3O4S.C25H37N3O3S.C24H35N3O4S.C13H13ClN2OS.C12H23NO3.CH4O.CH4/c1-25(2,3)32-24(30)29(5)17-9-11-18(12-10-17)31-22-21-20-16(13-14-26-4)7-6-8-19(20)33-23(21)28-15-27-22;1-15(29)13-16-7-6-8-19-20(16)21-22(26-14-27-23(21)33-19)31-18-11-9-17(10-12-18)28(5)24(30)32-25(2,3)4;1-6-8-16-9-7-10-19-20(16)21-22(26-15-27-23(21)32-19)30-18-13-11-17(12-14-18)28(5)24(29)31-25(2,3)4;1-24(2,3)31-23(29)27(4)16-8-10-17(11-9-16)30-21-20-19-15(12-13-28)6-5-7-18(19)32-22(20)26-14-25-21;1-7(17)5-8-3-2-4-9-10(8)11-12(14)15-6-16-13(11)18-9;1-12(2,3)16-11(15)13(4)9-5-7-10(14)8-6-9;1-2;/h15-18H,6-14H2,1-3,5H3;14,16-18H,6-13H2,1-5H3;15-18H,6-14H2,1-5H3;14-17,28H,5-13H2,1-4H3;6,8H,2-5H2,1H3;9-10,14H,5-8H2,1-4H3;2H,1H3;1H4/t3*16-,17?,18?;15-,16?,17?;8-;;;/m11011.../s1
• InChIKey: IQXLOFFEAQNRFS-VGJGRKBMSA-N
• XLogP: 29.29
• TPSA: 412.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 23
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2423.75
LogP ≤ 5	29.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methane;methanol?

The IUPAC name of tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methane;methanol (CID 158779692) is tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methane;methanol.

What is the SMILES notation for tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methane;methanol?

The canonical SMILES for tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methane;methanol is C.CC(=O)C[C@H]1CCCc2sc3ncnc(Cl)c3c21.CC(=O)C[C@H]1CCCc2sc3ncnc(OC4CCC(N(C)C(=O)OC(C)(C)C)CC4)c3c21.CCC[C@H]1CCCc2sc3ncnc(OC4CCC(N(C)C(=O)OC(C)(C)C)CC4)c3c21.CN(C(=O)OC(C)(C)C)C1CCC(O)CC1.CN(C(=O)OC(C)(C)C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CCO)CCC4)CC1.CO.[C-]#[N+]CC[C@H]1CCCc2sc3ncnc(OC4CCC(N(C)C(=O)OC(C)(C)C)CC4)c3c21.

What is the InChIKey of tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methane;methanol?

The InChIKey is IQXLOFFEAQNRFS-VGJGRKBMSA-N. The full InChI is InChI=1S/C25H34N4O3S.C25H35N3O4S.C25H37N3O3S.C24H35N3O4S.C13H13ClN2OS.C12H23NO3.CH4O.CH4/c1-25(2,3)32-24(30)29(5)17-9-11-18(12-10-17)31-22-21-20-16(13-14-26-4)7-6-8-19(20)33-23(21)28-15-27-22;1-15(29)13-16-7-6-8-19-20(16)21-22(26-14-27-23(21)33-19)31-18-11-9-17(10-12-18)28(5)24(30)32-25(2,3)4;1-6-8-16-9-7-10-19-20(16)21-22(26-15-27-23(21)32-19)30-18-13-11-17(12-14-18)28(5)24(29)31-25(2,3)4;1-24(2,3)31-23(29)27(4)16-8-10-17(11-9-16)30-21-20-19-15(12-13-28)6-5-7-18(19)32-22(20)26-14-25-21;1-7(17)5-8-3-2-4-9-10(8)11-12(14)15-6-16-13(11)18-9;1-12(2,3)16-11(15)13(4)9-5-7-10(14)8-6-9;1-2;/h15-18H,6-14H2,1-3,5H3;14,16-18H,6-13H2,1-5H3;15-18H,6-14H2,1-5H3;14-17,28H,5-13H2,1-4H3;6,8H,2-5H2,1H3;9-10,14H,5-8H2,1-4H3;2H,1H3;1H4/t3*16-,17?,18?;15-,16?,17?;8-;;;/m11011.../s1.

What are the key properties of tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methane;methanol?

tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methane;methanol has a molecular weight of 2423.75 g/mol, XLogP of 29.29, 23 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(4-hydroxycyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-hydroxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-[4-[[(5R)-5-(2-isocyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-[[(5R)-5-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;tert-butyl N-methyl-N-[4-[[(5S)-5-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate;1-[(5R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-5-yl]propan-2-one;methane;methanol is sourced from PubChem (CID 158779692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).