N-[5-(anilinomethyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide

C27H27N5O3S — CID 44573267

IUPACN-[5-(anilinomethyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESCc1ncc(-c2ccc(C(=O)Nc3nc4cc(CNc5ccccc5)ccc4n3CC(C)(C)O)s2)o1
InChIInChI=1S/C27H27N5O3S/c1-17-28-15-22(35-17)23-11-12-24(36-23)25(33)31-26-30-20-13-18(14-29-19-7-5-4-6-8-19)9-10-21(20)32(26)16-27(2,3)34/h4-13,15,29,34H,14,16H2,1-3H3,(H,30,31,33)
InChIKeyBGMRBNOCQJRDMT-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.70
Rot. Bonds8

About N-[5-(anilinomethyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[5-(anilinomethyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 44573267) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[5-(anilinomethyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(anilinomethyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
PubChem CID44573267
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC NameN-[5-(anilinomethyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESCc1ncc(-c2ccc(C(=O)Nc3nc4cc(CNc5ccccc5)ccc4n3CC(C)(C)O)s2)o1
InChIInChI=1S/C27H27N5O3S/c1-17-28-15-22(35-17)23-11-12-24(36-23)25(33)31-26-30-20-13-18(14-29-19-7-5-4-6-8-19)9-10-21(20)32(26)16-27(2,3)34/h4-13,15,29,34H,14,16H2,1-3H3,(H,30,31,33)
InChIKeyBGMRBNOCQJRDMT-UHFFFAOYSA-N
XLogP5.70
TPSA105.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(anilinomethyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-[5-(anilinomethyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 44573267) is N-[5-(anilinomethyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[5-(anilinomethyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[5-(anilinomethyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide is Cc1ncc(-c2ccc(C(=O)Nc3nc4cc(CNc5ccccc5)ccc4n3CC(C)(C)O)s2)o1.
What is the InChIKey of N-[5-(anilinomethyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
The InChIKey is BGMRBNOCQJRDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-17-28-15-22(35-17)23-11-12-24(36-23)25(33)31-26-30-20-13-18(14-29-19-7-5-4-6-8-19)9-10-21(20)32(26)16-27(2,3)34/h4-13,15,29,34H,14,16H2,1-3H3,(H,30,31,33).
What are the key properties of N-[5-(anilinomethyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?
N-[5-(anilinomethyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(anilinomethyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 44573267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).