4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide

C32H36N6O6S4 — CID 3536744

IUPAC4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C32H36N6O6S4/c39-29(23-9-13-25(14-10-23)47(41,42)37-17-5-1-2-6-18-37)35-31-33-27(21-45-31)28-22-46-32(34-28)36-30(40)24-11-15-26(16-12-24)48(43,44)38-19-7-3-4-8-20-38/h9-16,21-22H,1-8,17-20H2,(H,33,35,39)(H,34,36,40)
InChIKeySPZPFBPBIOBVHY-UHFFFAOYSA-N
MW728.94 g/mol
LogP5.90
Rot. Bonds9

About 4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide

4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide (PubChem CID 3536744) has the molecular formula C32H36N6O6S4 and a molecular weight of 728.94 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
PubChem CID3536744
Molecular FormulaC32H36N6O6S4
Molecular Weight728.94 g/mol
Exact Mass728.16
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C32H36N6O6S4/c39-29(23-9-13-25(14-10-23)47(41,42)37-17-5-1-2-6-18-37)35-31-33-27(21-45-31)28-22-46-32(34-28)36-30(40)24-11-15-26(16-12-24)48(43,44)38-19-7-3-4-8-20-38/h9-16,21-22H,1-8,17-20H2,(H,33,35,39)(H,34,36,40)
InChIKeySPZPFBPBIOBVHY-UHFFFAOYSA-N
XLogP5.90
TPSA158.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.94
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide with MolForge

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Related Compounds

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4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide (CID 3536744) is 4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is SPZPFBPBIOBVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O6S4/c39-29(23-9-13-25(14-10-23)47(41,42)37-17-5-1-2-6-18-37)35-31-33-27(21-45-31)28-22-46-32(34-28)36-30(40)24-11-15-26(16-12-24)48(43,44)38-19-7-3-4-8-20-38/h9-16,21-22H,1-8,17-20H2,(H,33,35,39)(H,34,36,40).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 728.94 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 3536744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).