N-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)thiane-3-carboxamide

C16H20FN3OS — CID 166329341

IUPACN-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)thiane-3-carboxamide
SMILESCC(C)n1c(NC(=O)C2CCCSC2)nc2ccc(F)cc21
InChIInChI=1S/C16H20FN3OS/c1-10(2)20-14-8-12(17)5-6-13(14)18-16(20)19-15(21)11-4-3-7-22-9-11/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,18,19,21)
InChIKeyMVWJLSZOEVQDRM-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.84
Rot. Bonds3

About N-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)thiane-3-carboxamide

N-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)thiane-3-carboxamide (PubChem CID 166329341) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is N-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)thiane-3-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)thiane-3-carboxamide
PubChem CID166329341
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC NameN-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)thiane-3-carboxamide
SMILESCC(C)n1c(NC(=O)C2CCCSC2)nc2ccc(F)cc21
InChIInChI=1S/C16H20FN3OS/c1-10(2)20-14-8-12(17)5-6-13(14)18-16(20)19-15(21)11-4-3-7-22-9-11/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,18,19,21)
InChIKeyMVWJLSZOEVQDRM-UHFFFAOYSA-N
XLogP3.84
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(5-fluoro-1-methylbenzimidazol-2-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119816279
N-[4-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)-2-methylphenyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119900939
2-amino-N-(6-fluoro-1-methylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 167983588
3-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)cyclohexan-1-amine
CID 63044382
1-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)ethanamine
CID 62377080
methyl 2-(2-amino-6-fluorobenzimidazol-1-yl)propanoate
CID 62377357
1-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)cyclobutan-1-amine
CID 81162051
ethyl 2-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)propanoate
CID 79474644
4-(6-fluorobenzimidazol-1-yl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 141326357
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
5-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)benzene-1,3-diol
CID 107704544
1-(6-fluoro-1-methylbenzimidazol-2-yl)pyrrolidine-3-carboxylic acid
CID 122048394

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)thiane-3-carboxamide?
The IUPAC name of N-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)thiane-3-carboxamide (CID 166329341) is N-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)thiane-3-carboxamide.
What is the SMILES notation for N-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)thiane-3-carboxamide?
The canonical SMILES for N-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)thiane-3-carboxamide is CC(C)n1c(NC(=O)C2CCCSC2)nc2ccc(F)cc21.
What is the InChIKey of N-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)thiane-3-carboxamide?
The InChIKey is MVWJLSZOEVQDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-10(2)20-14-8-12(17)5-6-13(14)18-16(20)19-15(21)11-4-3-7-22-9-11/h5-6,8,10-11H,3-4,7,9H2,1-2H3,(H,18,19,21).
What are the key properties of N-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)thiane-3-carboxamide?
N-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)thiane-3-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1-propan-2-ylbenzimidazol-2-yl)thiane-3-carboxamide is sourced from PubChem (CID 166329341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).