N-(1-benzylpiperidin-4-yl)-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
C98H137N21OS5 — CID 157099849
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(1-benzylpiperidin-4-yl)-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCCC1CCc2c(sc3ncnc(N4CCN(C(N)=O)CC4)c23)C1.CCC1CCc2c(sc3ncnc(NC4CCC(N)CC4)c23)C1.CCC1CCc2c(sc3ncnc(NC4CCN(Cc5ccccc5)CC4)c23)C1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)CC(C)(C)CC4)CC1.CNC1CCC(Nc2ncnc3sc4c(c23)CC(C)(C)CC4)CC1
InChIInChI=1S/C24H30N4S.C20H30N4S.C19H28N4S.C18H26N4S.C17H23N5OS/c1-2-17-8-9-20-21(14-17)29-24-22(20)23(25-16-26-24)27-19-10-12-28(13-11-19)15-18-6-4-3-5-7-18;1-20(2)10-9-16-15(11-20)17-18(21-12-22-19(17)25-16)23-13-5-7-14(8-6-13)24(3)4;1-19(2)9-8-15-14(10-19)16-17(21-11-22-18(16)24-15)23-13-6-4-12(20-3)5-7-13;1-2-11-3-8-14-15(9-11)23-18-16(14)17(20-10-21-18)22-13-6-4-12(19)5-7-13;1-2-11-3-4-12-13(9-11)24-16-14(12)15(19-10-20-16)21-5-7-22(8-6-21)17(18)23/h3-7,16-17,19H,2,8-15H2,1H3,(H,25,26,27);12-14H,5-11H2,1-4H3,(H,21,22,23);11-13,20H,4-10H2,1-3H3,(H,21,22,23);10-13H,2-9,19H2,1H3,(H,20,21,22);10-11H,2-9H2,1H3,(H2,18,23)
InChIKeyAFQFWDXRQHGTBW-UHFFFAOYSA-N
MW1785.65 g/mol
LogP20.22
Rot. Bonds16
About N-(1-benzylpiperidin-4-yl)-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
N-(1-benzylpiperidin-4-yl)-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 157099849) has the molecular formula C98H137N21OS5 and a molecular weight of 1785.65 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
Molecular Properties
| Compound Name | N-(1-benzylpiperidin-4-yl)-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide |
|---|---|
| PubChem CID | 157099849 |
| Molecular Formula | C98H137N21OS5 |
| Molecular Weight | 1785.65 g/mol |
| Exact Mass | 1783.99 |
| IUPAC Name | N-(1-benzylpiperidin-4-yl)-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide |
| SMILES | CCC1CCc2c(sc3ncnc(N4CCN(C(N)=O)CC4)c23)C1.CCC1CCc2c(sc3ncnc(NC4CCC(N)CC4)c23)C1.CCC1CCc2c(sc3ncnc(NC4CCN(Cc5ccccc5)CC4)c23)C1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)CC(C)(C)CC4)CC1.CNC1CCC(Nc2ncnc3sc4c(c23)CC(C)(C)CC4)CC1 |
| InChI | InChI=1S/C24H30N4S.C20H30N4S.C19H28N4S.C18H26N4S.C17H23N5OS/c1-2-17-8-9-20-21(14-17)29-24-22(20)23(25-16-26-24)27-19-10-12-28(13-11-19)15-18-6-4-3-5-7-18;1-20(2)10-9-16-15(11-20)17-18(21-12-22-19(17)25-16)23-13-5-7-14(8-6-13)24(3)4;1-19(2)9-8-15-14(10-19)16-17(21-11-22-18(16)24-15)23-13-6-4-12(20-3)5-7-13;1-2-11-3-8-14-15(9-11)23-18-16(14)17(20-10-21-18)22-13-6-4-12(19)5-7-13;1-2-11-3-4-12-13(9-11)24-16-14(12)15(19-10-20-16)21-5-7-22(8-6-21)17(18)23/h3-7,16-17,19H,2,8-15H2,1H3,(H,25,26,27);12-14H,5-11H2,1-4H3,(H,21,22,23);11-13,20H,4-10H2,1-3H3,(H,21,22,23);10-13H,2-9,19H2,1H3,(H,20,21,22);10-11H,2-9H2,1H3,(H2,18,23) |
| InChIKey | AFQFWDXRQHGTBW-UHFFFAOYSA-N |
| XLogP | 20.22 |
| TPSA | 271.12 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 125 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1785.65 |
| LogP ≤ 5 | 20.22 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 25 |
Frequently Asked Questions
What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 157099849) is N-(1-benzylpiperidin-4-yl)-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is CCC1CCc2c(sc3ncnc(N4CCN(C(N)=O)CC4)c23)C1.CCC1CCc2c(sc3ncnc(NC4CCC(N)CC4)c23)C1.CCC1CCc2c(sc3ncnc(NC4CCN(Cc5ccccc5)CC4)c23)C1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)CC(C)(C)CC4)CC1.CNC1CCC(Nc2ncnc3sc4c(c23)CC(C)(C)CC4)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is AFQFWDXRQHGTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4S.C20H30N4S.C19H28N4S.C18H26N4S.C17H23N5OS/c1-2-17-8-9-20-21(14-17)29-24-22(20)23(25-16-26-24)27-19-10-12-28(13-11-19)15-18-6-4-3-5-7-18;1-20(2)10-9-16-15(11-20)17-18(21-12-22-19(17)25-16)23-13-5-7-14(8-6-13)24(3)4;1-19(2)9-8-15-14(10-19)16-17(21-11-22-18(16)24-15)23-13-6-4-12(20-3)5-7-13;1-2-11-3-8-14-15(9-11)23-18-16(14)17(20-10-21-18)22-13-6-4-12(19)5-7-13;1-2-11-3-4-12-13(9-11)24-16-14(12)15(19-10-20-16)21-5-7-22(8-6-21)17(18)23/h3-7,16-17,19H,2,8-15H2,1H3,(H,25,26,27);12-14H,5-11H2,1-4H3,(H,21,22,23);11-13,20H,4-10H2,1-3H3,(H,21,22,23);10-13H,2-9,19H2,1H3,(H,20,21,22);10-11H,2-9H2,1H3,(H2,18,23).
What are the key properties of N-(1-benzylpiperidin-4-yl)-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-(1-benzylpiperidin-4-yl)-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 1785.65 g/mol, XLogP of 20.22, 16 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 157099849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157099849 — identifiers, structure, computed properties (public domain)
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