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

C27H31N5O2S — CID 23724161

IUPACN-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]benzimidazole-5-carboxamide
SMILESCc1ccc(Cn2c(C3CCCN3c3nc(C)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1
InChIInChI=1S/C27H31N5O2S/c1-18-6-8-20(9-7-18)16-32-23-11-10-21(26(34)28-12-4-14-33)15-22(23)30-25(32)24-5-3-13-31(24)27-29-19(2)17-35-27/h6-11,15,17,24,33H,3-5,12-14,16H2,1-2H3,(H,28,34)
InChIKeyRWQXENGUMRMOBU-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.61
Rot. Bonds8

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

N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]benzimidazole-5-carboxamide (PubChem CID 23724161) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]benzimidazole-5-carboxamide
PubChem CID23724161
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC NameN-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]benzimidazole-5-carboxamide
SMILESCc1ccc(Cn2c(C3CCCN3c3nc(C)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1
InChIInChI=1S/C27H31N5O2S/c1-18-6-8-20(9-7-18)16-32-23-11-10-21(26(34)28-12-4-14-33)15-22(23)30-25(32)24-5-3-13-31(24)27-29-19(2)17-35-27/h6-11,15,17,24,33H,3-5,12-14,16H2,1-2H3,(H,28,34)
InChIKeyRWQXENGUMRMOBU-UHFFFAOYSA-N
XLogP4.61
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]benzimidazole-5-carboxamide?
The IUPAC name of N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]benzimidazole-5-carboxamide (CID 23724161) is N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]benzimidazole-5-carboxamide?
The canonical SMILES for N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]benzimidazole-5-carboxamide is Cc1ccc(Cn2c(C3CCCN3c3nc(C)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1.
What is the InChIKey of N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]benzimidazole-5-carboxamide?
The InChIKey is RWQXENGUMRMOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-18-6-8-20(9-7-18)16-32-23-11-10-21(26(34)28-12-4-14-33)15-22(23)30-25(32)24-5-3-13-31(24)27-29-19(2)17-35-27/h6-11,15,17,24,33H,3-5,12-14,16H2,1-2H3,(H,28,34).
What are the key properties of N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]benzimidazole-5-carboxamide?
N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]benzimidazole-5-carboxamide has a molecular weight of 489.65 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-1-[(4-methylphenyl)methyl]-2-[1-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 23724161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).