5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide

C31H33ClN6O3S — CID 11192742

About 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide

5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide (PubChem CID 11192742) has the molecular formula C31H33ClN6O3S and a molecular weight of 605.16 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
• PubChem CID: 11192742
• Molecular Formula: C31H33ClN6O3S
• Molecular Weight: 605.16 g/mol
• Exact Mass: 604.20
• IUPAC Name: 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
• SMILES: CN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCCCCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1
• InChI: InChI=1S/C31H33ClN6O3S/c1-37-17-14-33-29(37)21-6-8-22(9-7-21)30(40)35-26-12-11-24(42-20-28(39)38-15-4-2-3-5-16-38)18-25(26)31(41)36-27-13-10-23(32)19-34-27/h6-13,18-19H,2-5,14-17,20H2,1H3,(H,35,40)(H,34,36,41)
• InChIKey: SOXBFUOMWMBESX-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 107.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.16
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide?

The IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide (CID 11192742) is 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide.

What is the SMILES notation for 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide?

The canonical SMILES for 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide is CN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCCCCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1.

What is the InChIKey of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide?

The InChIKey is SOXBFUOMWMBESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O3S/c1-37-17-14-33-29(37)21-6-8-22(9-7-21)30(40)35-26-12-11-24(42-20-28(39)38-15-4-2-3-5-16-38)18-25(26)31(41)36-27-13-10-23(32)19-34-27/h6-13,18-19H,2-5,14-17,20H2,1H3,(H,35,40)(H,34,36,41).

What are the key properties of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide?

5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide has a molecular weight of 605.16 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide is sourced from PubChem (CID 11192742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).