6-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C19H16FN3O3S — CID 78904017

IUPAC6-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C19H16FN3O3S/c20-10-7-12(16-13(8-10)22-18(27)23-16)17(24)21-11-3-4-14-15(9-11)26-19(25-14)5-1-2-6-19/h3-4,7-9H,1-2,5-6H2,(H,21,24)(H2,22,23,27)
InChIKeyZTQUCGCBSXLKFL-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.66
Rot. Bonds2

About 6-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

6-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78904017) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is 6-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78904017
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Name6-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C19H16FN3O3S/c20-10-7-12(16-13(8-10)22-18(27)23-16)17(24)21-11-3-4-14-15(9-11)26-19(25-14)5-1-2-6-19/h3-4,7-9H,1-2,5-6H2,(H,21,24)(H2,22,23,27)
InChIKeyZTQUCGCBSXLKFL-UHFFFAOYSA-N
XLogP4.66
TPSA79.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903901
5-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-indole-2-carboxamide
CID 46557541
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 36599096
6-fluoro-N-(4-piperidin-1-ylphenyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903656
N-(4-cyclopentyloxyphenyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905176
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903769
2-iodo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26757516
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-indole-2-carboxamide
CID 42280319
2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 24563091
4-[(4-fluorophenyl)sulfonylamino]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280599
2-(3-fluorophenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 42280231
3-fluoro-4-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26707616

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of 6-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78904017) is 6-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for 6-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for 6-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of 6-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is ZTQUCGCBSXLKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c20-10-7-12(16-13(8-10)22-18(27)23-16)17(24)21-11-3-4-14-15(9-11)26-19(25-14)5-1-2-6-19/h3-4,7-9H,1-2,5-6H2,(H,21,24)(H2,22,23,27).
What are the key properties of 6-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
6-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 385.42 g/mol, XLogP of 4.66, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78904017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).