N-(1H-benzimidazol-2-ylmethyl)-4-(5-chlorothiophen-2-yl)-N-methyl-4-oxobutanamide

C17H16ClN3O2S — CID 36518894

IUPACN-(1H-benzimidazol-2-ylmethyl)-4-(5-chlorothiophen-2-yl)-N-methyl-4-oxobutanamide
SMILESCN(Cc1nc2ccccc2[nH]1)C(=O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H16ClN3O2S/c1-21(10-16-19-11-4-2-3-5-12(11)20-16)17(23)9-6-13(22)14-7-8-15(18)24-14/h2-5,7-8H,6,9-10H2,1H3,(H,19,20)
InChIKeyBZJURWMYVTWDGO-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.90
Rot. Bonds6

About N-(1H-benzimidazol-2-ylmethyl)-4-(5-chlorothiophen-2-yl)-N-methyl-4-oxobutanamide

N-(1H-benzimidazol-2-ylmethyl)-4-(5-chlorothiophen-2-yl)-N-methyl-4-oxobutanamide (PubChem CID 36518894) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-4-(5-chlorothiophen-2-yl)-N-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-4-(5-chlorothiophen-2-yl)-N-methyl-4-oxobutanamide
PubChem CID36518894
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-4-(5-chlorothiophen-2-yl)-N-methyl-4-oxobutanamide
SMILESCN(Cc1nc2ccccc2[nH]1)C(=O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H16ClN3O2S/c1-21(10-16-19-11-4-2-3-5-12(11)20-16)17(23)9-6-13(22)14-7-8-15(18)24-14/h2-5,7-8H,6,9-10H2,1H3,(H,19,20)
InChIKeyBZJURWMYVTWDGO-UHFFFAOYSA-N
XLogP3.90
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-(5-chlorothiophen-2-yl)-N-methyl-4-oxobutanamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-(5-chlorothiophen-2-yl)-N-methyl-4-oxobutanamide (CID 36518894) is N-(1H-benzimidazol-2-ylmethyl)-4-(5-chlorothiophen-2-yl)-N-methyl-4-oxobutanamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-4-(5-chlorothiophen-2-yl)-N-methyl-4-oxobutanamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-4-(5-chlorothiophen-2-yl)-N-methyl-4-oxobutanamide is CN(Cc1nc2ccccc2[nH]1)C(=O)CCC(=O)c1ccc(Cl)s1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-4-(5-chlorothiophen-2-yl)-N-methyl-4-oxobutanamide?
The InChIKey is BZJURWMYVTWDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-21(10-16-19-11-4-2-3-5-12(11)20-16)17(23)9-6-13(22)14-7-8-15(18)24-14/h2-5,7-8H,6,9-10H2,1H3,(H,19,20).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-4-(5-chlorothiophen-2-yl)-N-methyl-4-oxobutanamide?
N-(1H-benzimidazol-2-ylmethyl)-4-(5-chlorothiophen-2-yl)-N-methyl-4-oxobutanamide has a molecular weight of 361.85 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-4-(5-chlorothiophen-2-yl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 36518894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).