2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide

C30H29ClN6O4S — CID 23724113

IUPAC2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide
SMILESCc1ccc(Cn2c(CCNc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1
InChIInChI=1S/C30H29ClN6O4S/c1-19-3-5-20(6-4-19)17-36-26-10-8-22(29(39)32-12-2-14-38)15-24(26)34-28(36)11-13-33-30-35-25(18-42-30)21-7-9-23(31)27(16-21)37(40)41/h3-10,15-16,18,38H,2,11-14,17H2,1H3,(H,32,39)(H,33,35)
InChIKeyQHTIEXISKXZGQJ-UHFFFAOYSA-N
MW605.12 g/mol
LogP5.84
Rot. Bonds12

About 2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide

2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 23724113) has the molecular formula C30H29ClN6O4S and a molecular weight of 605.12 g/mol. Its IUPAC name is 2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide
PubChem CID23724113
Molecular FormulaC30H29ClN6O4S
Molecular Weight605.12 g/mol
Exact Mass604.17
IUPAC Name2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide
SMILESCc1ccc(Cn2c(CCNc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1
InChIInChI=1S/C30H29ClN6O4S/c1-19-3-5-20(6-4-19)17-36-26-10-8-22(29(39)32-12-2-14-38)15-24(26)34-28(36)11-13-33-30-35-25(18-42-30)21-7-9-23(31)27(16-21)37(40)41/h3-10,15-16,18,38H,2,11-14,17H2,1H3,(H,32,39)(H,33,35)
InChIKeyQHTIEXISKXZGQJ-UHFFFAOYSA-N
XLogP5.84
TPSA135.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.12
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide (CID 23724113) is 2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide is Cc1ccc(Cn2c(CCNc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1.
What is the InChIKey of 2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is QHTIEXISKXZGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O4S/c1-19-3-5-20(6-4-19)17-36-26-10-8-22(29(39)32-12-2-14-38)15-24(26)34-28(36)11-13-33-30-35-25(18-42-30)21-7-9-23(31)27(16-21)37(40)41/h3-10,15-16,18,38H,2,11-14,17H2,1H3,(H,32,39)(H,33,35).
What are the key properties of 2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide?
2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 605.12 g/mol, XLogP of 5.84, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]amino]ethyl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 23724113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).