N-(1-benzylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol

C52H64N10O2S3 — CID 157055100

About N-(1-benzylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol

N-(1-benzylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol (PubChem CID 157055100) has the molecular formula C52H64N10O2S3 and a molecular weight of 957.35 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol
• PubChem CID: 157055100
• Molecular Formula: C52H64N10O2S3
• Molecular Weight: 957.35 g/mol
• Exact Mass: 956.44
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol
• SMILES: OC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.OC1CCC(Nc2ncnc3sc4c(c23)CCCC4)CC1.c1ccc(CN2CCC(Nc3ncnc4sc5c(c34)CCC5)CC2)cc1
• InChI: InChI=1S/C21H24N4S.C16H21N3OS.C15H19N3OS/c1-2-5-15(6-3-1)13-25-11-9-16(10-12-25)24-20-19-17-7-4-8-18(17)26-21(19)23-14-22-20;20-11-7-5-10(6-8-11)19-15-14-12-3-1-2-4-13(12)21-16(14)18-9-17-15;19-10-6-4-9(5-7-10)18-14-13-11-2-1-3-12(11)20-15(13)17-8-16-14/h1-3,5-6,14,16H,4,7-13H2,(H,22,23,24);9-11,20H,1-8H2,(H,17,18,19);8-10,19H,1-7H2,(H,16,17,18)
• InChIKey: AAQUKSIMUUNWDB-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 157.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.35
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol (CID 157055100) is N-(1-benzylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol.

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol is OC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.OC1CCC(Nc2ncnc3sc4c(c23)CCCC4)CC1.c1ccc(CN2CCC(Nc3ncnc4sc5c(c34)CCC5)CC2)cc1.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol?

The InChIKey is AAQUKSIMUUNWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S.C16H21N3OS.C15H19N3OS/c1-2-5-15(6-3-1)13-25-11-9-16(10-12-25)24-20-19-17-7-4-8-18(17)26-21(19)23-14-22-20;20-11-7-5-10(6-8-11)19-15-14-12-3-1-2-4-13(12)21-16(14)18-9-17-15;19-10-6-4-9(5-7-10)18-14-13-11-2-1-3-12(11)20-15(13)17-8-16-14/h1-3,5-6,14,16H,4,7-13H2,(H,22,23,24);9-11,20H,1-8H2,(H,17,18,19);8-10,19H,1-7H2,(H,16,17,18).

What are the key properties of N-(1-benzylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol?

N-(1-benzylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol has a molecular weight of 957.35 g/mol, XLogP of 10.44, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexan-1-ol;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol is sourced from PubChem (CID 157055100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).