N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide

C27H29ClN6O2S — CID 11376092

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

N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide (PubChem CID 11376092) has the molecular formula C27H29ClN6O2S and a molecular weight of 537.09 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
• PubChem CID: 11376092
• Molecular Formula: C27H29ClN6O2S
• Molecular Weight: 537.09 g/mol
• Exact Mass: 536.18
• IUPAC Name: N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
• SMILES: CN(C)CCSc1ccc(NC(=O)c2ccc(C3=NCCN3C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
• InChI: InChI=1S/C27H29ClN6O2S/c1-33(2)14-15-37-21-9-10-23(22(16-21)27(36)32-24-11-8-20(28)17-30-24)31-26(35)19-6-4-18(5-7-19)25-29-12-13-34(25)3/h4-11,16-17H,12-15H2,1-3H3,(H,31,35)(H,30,32,36)
• InChIKey: FYAYEAJDKPSWFU-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 89.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.09
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide (CID 11376092) is N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide.

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

The canonical SMILES for N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide is CN(C)CCSc1ccc(NC(=O)c2ccc(C3=NCCN3C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1.

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

The InChIKey is FYAYEAJDKPSWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2S/c1-33(2)14-15-37-21-9-10-23(22(16-21)27(36)32-24-11-8-20(28)17-30-24)31-26(35)19-6-4-18(5-7-19)25-29-12-13-34(25)3/h4-11,16-17H,12-15H2,1-3H3,(H,31,35)(H,30,32,36).

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

N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide has a molecular weight of 537.09 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide is sourced from PubChem (CID 11376092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).