4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;7-ethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-hydroxypiperidine-4-carboxamide;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C₁₂₂H₁₆₆N₂₆O₆S₇ — CID 158078108

About 4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;7-ethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-hydroxypiperidine-4-carboxamide;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;7-ethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-hydroxypiperidine-4-carboxamide;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 158078108) has the molecular formula C₁₂₂H₁₆₆N₂₆O₆S₇ and a molecular weight of 2317.31 g/mol. Its IUPAC name is 4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;7-ethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-hydroxypiperidine-4-carboxamide;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;7-ethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-hydroxypiperidine-4-carboxamide;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• PubChem CID: 158078108
• Molecular Formula: C₁₂₂H₁₆₆N₂₆O₆S₇
• Molecular Weight: 2317.31 g/mol
• Exact Mass: 2315.15
• IUPAC Name: 4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;7-ethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-hydroxypiperidine-4-carboxamide;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• SMILES: CC1(C)CCc2sc3ncnc(NC4CCC(N)CC4)c3c2C1.CC1CCc2sc3ncnc(N4CCC(C(N)=O)CC4)c3c2C1.CC1CCc2sc3ncnc(NC4CCC(O)CC4)c3c2C1.CC1CCc2sc3ncnc(NC4CCCC(O)C4)c3c2C1.CCC1CCc2c(sc3ncnc(N4CCC(C(=O)NO)CC4)c23)C1.CCC1CCc2c(sc3ncnc(N4CCC(C(N)=O)CC4)c23)C1.CCC1CCc2c(sc3ncnc(N4CCN(C)CC4)c23)C1
• InChI: InChI=1S/C18H24N4O2S.C18H24N4OS.C18H26N4S.C17H22N4OS.C17H24N4S.2C17H23N3OS/c1-2-11-3-4-13-14(9-11)25-18-15(13)16(19-10-20-18)22-7-5-12(6-8-22)17(23)21-24;1-2-11-3-4-13-14(9-11)24-18-15(13)17(20-10-21-18)22-7-5-12(6-8-22)16(19)23;1-18(2)8-7-14-13(9-18)15-16(20-10-21-17(15)23-14)22-12-5-3-11(19)4-6-12;1-10-2-3-13-12(8-10)14-16(19-9-20-17(14)23-13)21-6-4-11(5-7-21)15(18)22;1-3-12-4-5-13-14(10-12)22-17-15(13)16(18-11-19-17)21-8-6-20(2)7-9-21;1-10-2-7-14-13(8-10)15-16(18-9-19-17(15)22-14)20-11-3-5-12(21)6-4-11;1-10-5-6-14-13(7-10)15-16(18-9-19-17(15)22-14)20-11-3-2-4-12(21)8-11/h10-12,24H,2-9H2,1H3,(H,21,23);10-12H,2-9H2,1H3,(H2,19,23);10-12H,3-9,19H2,1-2H3,(H,20,21,22);9-11H,2-8H2,1H3,(H2,18,22);11-12H,3-10H2,1-2H3;2*9-12,21H,2-8H2,1H3,(H,18,19,20)
• InChIKey: FMPRBSWCPMYYTG-UHFFFAOYSA-N
• XLogP: 22.26
• TPSA: 434.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2317.31
LogP ≤ 5	22.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;7-ethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-hydroxypiperidine-4-carboxamide;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The IUPAC name of 4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;7-ethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-hydroxypiperidine-4-carboxamide;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 158078108) is 4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;7-ethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-hydroxypiperidine-4-carboxamide;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

What is the SMILES notation for 4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;7-ethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-hydroxypiperidine-4-carboxamide;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The canonical SMILES for 4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;7-ethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-hydroxypiperidine-4-carboxamide;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is CC1(C)CCc2sc3ncnc(NC4CCC(N)CC4)c3c2C1.CC1CCc2sc3ncnc(N4CCC(C(N)=O)CC4)c3c2C1.CC1CCc2sc3ncnc(NC4CCC(O)CC4)c3c2C1.CC1CCc2sc3ncnc(NC4CCCC(O)C4)c3c2C1.CCC1CCc2c(sc3ncnc(N4CCC(C(=O)NO)CC4)c23)C1.CCC1CCc2c(sc3ncnc(N4CCC(C(N)=O)CC4)c23)C1.CCC1CCc2c(sc3ncnc(N4CCN(C)CC4)c23)C1.

What is the InChIKey of 4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;7-ethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-hydroxypiperidine-4-carboxamide;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The InChIKey is FMPRBSWCPMYYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.C18H24N4OS.C18H26N4S.C17H22N4OS.C17H24N4S.2C17H23N3OS/c1-2-11-3-4-13-14(9-11)25-18-15(13)16(19-10-20-18)22-7-5-12(6-8-22)17(23)21-24;1-2-11-3-4-13-14(9-11)24-18-15(13)17(20-10-21-18)22-7-5-12(6-8-22)16(19)23;1-18(2)8-7-14-13(9-18)15-16(20-10-21-17(15)23-14)22-12-5-3-11(19)4-6-12;1-10-2-3-13-12(8-10)14-16(19-9-20-17(14)23-13)21-6-4-11(5-7-21)15(18)22;1-3-12-4-5-13-14(10-12)22-17-15(13)16(18-11-19-17)21-8-6-20(2)7-9-21;1-10-2-7-14-13(8-10)15-16(18-9-19-17(15)22-14)20-11-3-5-12(21)6-4-11;1-10-5-6-14-13(7-10)15-16(18-9-19-17(15)22-14)20-11-3-2-4-12(21)8-11/h10-12,24H,2-9H2,1H3,(H,21,23);10-12H,2-9H2,1H3,(H2,19,23);10-12H,3-9,19H2,1-2H3,(H,20,21,22);9-11H,2-8H2,1H3,(H2,18,22);11-12H,3-10H2,1-2H3;2*9-12,21H,2-8H2,1H3,(H,18,19,20).

What are the key properties of 4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;7-ethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-hydroxypiperidine-4-carboxamide;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;7-ethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-hydroxypiperidine-4-carboxamide;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 2317.31 g/mol, XLogP of 22.26, 16 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;7-ethyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-hydroxypiperidine-4-carboxamide;1-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;3-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;4-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]cyclohexan-1-ol;1-(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 158078108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158078108 — identifiers, structure, computed properties (public domain)

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