2-(3-chlorophenyl)-2-hydroxy-3-methyl-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]butanamide

C21H19ClN4O2S — CID 10071153

IUPAC2-(3-chlorophenyl)-2-hydroxy-3-methyl-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]butanamide
SMILESCC(C)C(O)(C(=O)Nc1ccc2nc(-c3cscn3)[nH]c2c1)c1cccc(Cl)c1
InChIInChI=1S/C21H19ClN4O2S/c1-12(2)21(28,13-4-3-5-14(22)8-13)20(27)24-15-6-7-16-17(9-15)26-19(25-16)18-10-29-11-23-18/h3-12,28H,1-2H3,(H,24,27)(H,25,26)
InChIKeyFFFSMKXBXXWWDJ-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.82
Rot. Bonds5

About 2-(3-chlorophenyl)-2-hydroxy-3-methyl-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]butanamide

2-(3-chlorophenyl)-2-hydroxy-3-methyl-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]butanamide (PubChem CID 10071153) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-hydroxy-3-methyl-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]butanamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-hydroxy-3-methyl-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]butanamide
PubChem CID10071153
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name2-(3-chlorophenyl)-2-hydroxy-3-methyl-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]butanamide
SMILESCC(C)C(O)(C(=O)Nc1ccc2nc(-c3cscn3)[nH]c2c1)c1cccc(Cl)c1
InChIInChI=1S/C21H19ClN4O2S/c1-12(2)21(28,13-4-3-5-14(22)8-13)20(27)24-15-6-7-16-17(9-15)26-19(25-16)18-10-29-11-23-18/h3-12,28H,1-2H3,(H,24,27)(H,25,26)
InChIKeyFFFSMKXBXXWWDJ-UHFFFAOYSA-N
XLogP4.82
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-hydroxy-3-methyl-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]butanamide?
The IUPAC name of 2-(3-chlorophenyl)-2-hydroxy-3-methyl-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]butanamide (CID 10071153) is 2-(3-chlorophenyl)-2-hydroxy-3-methyl-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]butanamide.
What is the SMILES notation for 2-(3-chlorophenyl)-2-hydroxy-3-methyl-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]butanamide?
The canonical SMILES for 2-(3-chlorophenyl)-2-hydroxy-3-methyl-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]butanamide is CC(C)C(O)(C(=O)Nc1ccc2nc(-c3cscn3)[nH]c2c1)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-2-hydroxy-3-methyl-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]butanamide?
The InChIKey is FFFSMKXBXXWWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-12(2)21(28,13-4-3-5-14(22)8-13)20(27)24-15-6-7-16-17(9-15)26-19(25-16)18-10-29-11-23-18/h3-12,28H,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 2-(3-chlorophenyl)-2-hydroxy-3-methyl-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]butanamide?
2-(3-chlorophenyl)-2-hydroxy-3-methyl-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]butanamide has a molecular weight of 426.93 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-hydroxy-3-methyl-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]butanamide is sourced from PubChem (CID 10071153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).