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

C32H32Cl2N6O2S — CID 23724129

IUPAC2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide
SMILESCc1ccc(Cn2c(C3CCCN3c3nc(-c4cc(Cl)c(N)c(Cl)c4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1
InChIInChI=1S/C32H32Cl2N6O2S/c1-19-5-7-20(8-6-19)17-40-27-10-9-21(31(42)36-11-3-13-41)16-25(27)37-30(40)28-4-2-12-39(28)32-38-26(18-43-32)22-14-23(33)29(35)24(34)15-22/h5-10,14-16,18,28,41H,2-4,11-13,17,35H2,1H3,(H,36,42)
InChIKeyIDVKULQIZNPLMO-UHFFFAOYSA-N
MW635.62 g/mol
LogP6.86
Rot. Bonds9

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

2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 23724129) has the molecular formula C32H32Cl2N6O2S and a molecular weight of 635.62 g/mol. Its IUPAC name is 2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide
PubChem CID23724129
Molecular FormulaC32H32Cl2N6O2S
Molecular Weight635.62 g/mol
Exact Mass634.17
IUPAC Name2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide
SMILESCc1ccc(Cn2c(C3CCCN3c3nc(-c4cc(Cl)c(N)c(Cl)c4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1
InChIInChI=1S/C32H32Cl2N6O2S/c1-19-5-7-20(8-6-19)17-40-27-10-9-21(31(42)36-11-3-13-41)16-25(27)37-30(40)28-4-2-12-39(28)32-38-26(18-43-32)22-14-23(33)29(35)24(34)15-22/h5-10,14-16,18,28,41H,2-4,11-13,17,35H2,1H3,(H,36,42)
InChIKeyIDVKULQIZNPLMO-UHFFFAOYSA-N
XLogP6.86
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.62
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide (CID 23724129) is 2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide is Cc1ccc(Cn2c(C3CCCN3c3nc(-c4cc(Cl)c(N)c(Cl)c4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1.
What is the InChIKey of 2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is IDVKULQIZNPLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N6O2S/c1-19-5-7-20(8-6-19)17-40-27-10-9-21(31(42)36-11-3-13-41)16-25(27)37-30(40)28-4-2-12-39(28)32-38-26(18-43-32)22-14-23(33)29(35)24(34)15-22/h5-10,14-16,18,28,41H,2-4,11-13,17,35H2,1H3,(H,36,42).
What are the key properties of 2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide?
2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 635.62 g/mol, XLogP of 6.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-amino-3,5-dichlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 23724129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).