2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol

C39H66N4OS3 — CID 169290588

About 2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol

2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol (PubChem CID 169290588) has the molecular formula C39H66N4OS3 and a molecular weight of 703.18 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol
• PubChem CID: 169290588
• Molecular Formula: C39H66N4OS3
• Molecular Weight: 703.18 g/mol
• Exact Mass: 702.44
• IUPAC Name: 2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol
• SMILES: OC1CC(N(C2CCC(C3NC4CCCCC4S3)CC2)C2CCC(C3NC4CCCCC4S3)CC2)CCC1C1NC2CCCCC2S1
• InChI: InChI=1S/C39H66N4OS3/c44-33-23-28(21-22-29(33)39-42-32-9-3-6-12-36(32)47-39)43(26-17-13-24(14-18-26)37-40-30-7-1-4-10-34(30)45-37)27-19-15-25(16-20-27)38-41-31-8-2-5-11-35(31)46-38/h24-42,44H,1-23H2
• InChIKey: SRBFAYCUJNCKTG-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 59.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.18
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol?

The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol (CID 169290588) is 2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol.

What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol?

The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol is OC1CC(N(C2CCC(C3NC4CCCCC4S3)CC2)C2CCC(C3NC4CCCCC4S3)CC2)CCC1C1NC2CCCCC2S1.

What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol?

The InChIKey is SRBFAYCUJNCKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66N4OS3/c44-33-23-28(21-22-29(33)39-42-32-9-3-6-12-36(32)47-39)43(26-17-13-24(14-18-26)37-40-30-7-1-4-10-34(30)45-37)27-19-15-25(16-20-27)38-41-31-8-2-5-11-35(31)46-38/h24-42,44H,1-23H2.

What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol?

2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol has a molecular weight of 703.18 g/mol, XLogP of 7.86, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 169290588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).