N-(4-cyclopentyloxyphenyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C19H18FN3O2S — CID 78905176

IUPACN-(4-cyclopentyloxyphenyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(Nc1ccc(OC2CCCC2)cc1)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C19H18FN3O2S/c20-11-9-15(17-16(10-11)22-19(26)23-17)18(24)21-12-5-7-14(8-6-12)25-13-3-1-2-4-13/h5-10,13H,1-4H2,(H,21,24)(H2,22,23,26)
InChIKeyKUWRZDIOUWSBJU-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.94
Rot. Bonds4

About N-(4-cyclopentyloxyphenyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

N-(4-cyclopentyloxyphenyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78905176) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is N-(4-cyclopentyloxyphenyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-cyclopentyloxyphenyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78905176
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC NameN-(4-cyclopentyloxyphenyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(Nc1ccc(OC2CCCC2)cc1)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C19H18FN3O2S/c20-11-9-15(17-16(10-11)22-19(26)23-17)18(24)21-12-5-7-14(8-6-12)25-13-3-1-2-4-13/h5-10,13H,1-4H2,(H,21,24)(H2,22,23,26)
InChIKeyKUWRZDIOUWSBJU-UHFFFAOYSA-N
XLogP4.94
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-N-(4-piperidin-1-ylphenyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903656
N-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903901
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903769
6-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78904017
6-fluoro-N-(3-pyrazin-2-yloxyphenyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903534
N-(4-cyclopentyloxyphenyl)-2,5-dimethylbenzamide
CID 38454818
N-[2-(4-cyclopentyloxyanilino)-2-oxoethyl]-4-fluorobenzamide
CID 38455253
N-[2-(4-chlorophenoxy)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78904085
N-(4-cyclopentyloxyphenyl)pyridine-4-carboxamide;hydrochloride
CID 110777040
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 167762954
6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903906
6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 99818979

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopentyloxyphenyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of N-(4-cyclopentyloxyphenyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78905176) is N-(4-cyclopentyloxyphenyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for N-(4-cyclopentyloxyphenyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for N-(4-cyclopentyloxyphenyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is O=C(Nc1ccc(OC2CCCC2)cc1)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of N-(4-cyclopentyloxyphenyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is KUWRZDIOUWSBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c20-11-9-15(17-16(10-11)22-19(26)23-17)18(24)21-12-5-7-14(8-6-12)25-13-3-1-2-4-13/h5-10,13H,1-4H2,(H,21,24)(H2,22,23,26).
What are the key properties of N-(4-cyclopentyloxyphenyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
N-(4-cyclopentyloxyphenyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 4.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopentyloxyphenyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78905176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).