N-(1-benzylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]-N,N-dimethylcyclohexan-1-amine;bis(5,5-dimethyl-N-[4-(methylaminomethyl)cyclohexyl]-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-amine);1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C120H169N23O2S6 — CID 159428837

About N-(1-benzylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]-N,N-dimethylcyclohexan-1-amine;bis(5,5-dimethyl-N-[4-(methylaminomethyl)cyclohexyl]-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-amine);1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

N-(1-benzylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]-N,N-dimethylcyclohexan-1-amine;bis(5,5-dimethyl-N-[4-(methylaminomethyl)cyclohexyl]-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-amine);1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 159428837) has the molecular formula C120H169N23O2S6 and a molecular weight of 2158.23 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]-N,N-dimethylcyclohexan-1-amine;bis(5,5-dimethyl-N-[4-(methylaminomethyl)cyclohexyl]-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-amine);1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]-N,N-dimethylcyclohexan-1-amine;bis(5,5-dimethyl-N-[4-(methylaminomethyl)cyclohexyl]-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-amine);1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• PubChem CID: 159428837
• Molecular Formula: C120H169N23O2S6
• Molecular Weight: 2158.23 g/mol
• Exact Mass: 2156.22
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]-N,N-dimethylcyclohexan-1-amine;bis(5,5-dimethyl-N-[4-(methylaminomethyl)cyclohexyl]-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-amine);1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• SMILES: CC1CCc2c(sc3ncnc(N4CCC(C(N)=O)CC4)c23)C1.CC1CCc2c(sc3ncnc(NC4CCN(Cc5ccccc5)CC4)c23)C1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(C)(C)CCC4)CC1.CN(C)C1CCC(Oc2ncnc3sc4c(c23)C(C)(C)CCC4)CC1.CNCC1CCC(Nc2ncnc3sc4c(c23)C(C)(C)CCC4)CC1.CNCC1CCC(Nc2ncnc3sc4c(c23)C(C)(C)CCC4)CC1
• InChI: InChI=1S/C23H28N4S.3C20H30N4S.C20H29N3OS.C17H22N4OS/c1-16-7-8-19-20(13-16)28-23-21(19)22(24-15-25-23)26-18-9-11-27(12-10-18)14-17-5-3-2-4-6-17;1-20(2)11-5-6-15-17(20)16-18(21-12-22-19(16)25-15)23-13-7-9-14(10-8-13)24(3)4;2*1-20(2)10-4-5-15-17(20)16-18(22-12-23-19(16)25-15)24-14-8-6-13(7-9-14)11-21-3;1-20(2)11-5-6-15-17(20)16-18(21-12-22-19(16)25-15)24-14-9-7-13(8-10-14)23(3)4;1-10-2-3-12-13(8-10)23-17-14(12)16(19-9-20-17)21-6-4-11(5-7-21)15(18)22/h2-6,15-16,18H,7-14H2,1H3,(H,24,25,26);12-14H,5-11H2,1-4H3,(H,21,22,23);2*12-14,21H,4-11H2,1-3H3,(H,22,23,24);12-14H,5-11H2,1-4H3;9-11H,2-8H2,1H3,(H2,18,22)
• InChIKey: LQSJFOQMIVUHAQ-UHFFFAOYSA-N
• XLogP: 25.55
• TPSA: 292.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2158.23
LogP ≤ 5	25.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]-N,N-dimethylcyclohexan-1-amine;bis(5,5-dimethyl-N-[4-(methylaminomethyl)cyclohexyl]-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-amine);1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]-N,N-dimethylcyclohexan-1-amine;bis(5,5-dimethyl-N-[4-(methylaminomethyl)cyclohexyl]-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-amine);1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 159428837) is N-(1-benzylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]-N,N-dimethylcyclohexan-1-amine;bis(5,5-dimethyl-N-[4-(methylaminomethyl)cyclohexyl]-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-amine);1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]-N,N-dimethylcyclohexan-1-amine;bis(5,5-dimethyl-N-[4-(methylaminomethyl)cyclohexyl]-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-amine);1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]-N,N-dimethylcyclohexan-1-amine;bis(5,5-dimethyl-N-[4-(methylaminomethyl)cyclohexyl]-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-amine);1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is CC1CCc2c(sc3ncnc(N4CCC(C(N)=O)CC4)c23)C1.CC1CCc2c(sc3ncnc(NC4CCN(Cc5ccccc5)CC4)c23)C1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(C)(C)CCC4)CC1.CN(C)C1CCC(Oc2ncnc3sc4c(c23)C(C)(C)CCC4)CC1.CNCC1CCC(Nc2ncnc3sc4c(c23)C(C)(C)CCC4)CC1.CNCC1CCC(Nc2ncnc3sc4c(c23)C(C)(C)CCC4)CC1.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]-N,N-dimethylcyclohexan-1-amine;bis(5,5-dimethyl-N-[4-(methylaminomethyl)cyclohexyl]-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-amine);1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The InChIKey is LQSJFOQMIVUHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4S.3C20H30N4S.C20H29N3OS.C17H22N4OS/c1-16-7-8-19-20(13-16)28-23-21(19)22(24-15-25-23)26-18-9-11-27(12-10-18)14-17-5-3-2-4-6-17;1-20(2)11-5-6-15-17(20)16-18(21-12-22-19(16)25-15)23-13-7-9-14(10-8-13)24(3)4;2*1-20(2)10-4-5-15-17(20)16-18(22-12-23-19(16)25-15)24-14-8-6-13(7-9-14)11-21-3;1-20(2)11-5-6-15-17(20)16-18(21-12-22-19(16)25-15)24-14-9-7-13(8-10-14)23(3)4;1-10-2-3-12-13(8-10)23-17-14(12)16(19-9-20-17)21-6-4-11(5-7-21)15(18)22/h2-6,15-16,18H,7-14H2,1H3,(H,24,25,26);12-14H,5-11H2,1-4H3,(H,21,22,23);2*12-14,21H,4-11H2,1-3H3,(H,22,23,24);12-14H,5-11H2,1-4H3;9-11H,2-8H2,1H3,(H2,18,22).

What are the key properties of N-(1-benzylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]-N,N-dimethylcyclohexan-1-amine;bis(5,5-dimethyl-N-[4-(methylaminomethyl)cyclohexyl]-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-amine);1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

N-(1-benzylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]-N,N-dimethylcyclohexan-1-amine;bis(5,5-dimethyl-N-[4-(methylaminomethyl)cyclohexyl]-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-amine);1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 2158.23 g/mol, XLogP of 25.55, 20 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-[(5,5-dimethyl-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]-N,N-dimethylcyclohexan-1-amine;bis(5,5-dimethyl-N-[4-(methylaminomethyl)cyclohexyl]-7,8-dihydro-6H-[1]benzothiolo[2,3-d]pyrimidin-4-amine);1-(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 159428837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).