6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C18H18FN5OS — CID 78903476

IUPAC6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2)nc1)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C18H18FN5OS/c19-12-7-13(16-14(8-12)22-18(26)23-16)17(25)21-10-11-3-4-15(20-9-11)24-5-1-2-6-24/h3-4,7-9H,1-2,5-6,10H2,(H,21,25)(H2,22,23,26)
InChIKeyNRNISEQEJMZIFM-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.29
Rot. Bonds4

About 6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78903476) has the molecular formula C18H18FN5OS and a molecular weight of 371.44 g/mol. Its IUPAC name is 6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78903476
Molecular FormulaC18H18FN5OS
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC Name6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2)nc1)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C18H18FN5OS/c19-12-7-13(16-14(8-12)22-18(26)23-16)17(25)21-10-11-3-4-15(20-9-11)24-5-1-2-6-24/h3-4,7-9H,1-2,5-6,10H2,(H,21,25)(H2,22,23,26)
InChIKeyNRNISEQEJMZIFM-UHFFFAOYSA-N
XLogP3.29
TPSA76.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.29
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

5-chloro-2-fluoro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 71842572
6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903908
2,4-difluoro-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]ethyl]benzamide
CID 30832263
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-difluorobenzamide
CID 53149087
2,5-dichloro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735153
2,4-dimethyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 38528042
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55972508
2-methyl-5-methylsulfanyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 30832353
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)benzamide
CID 53149086
5-(4-fluorophenyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]thiophene-2-carboxamide
CID 46580563
3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 38529623
4-bromo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1H-pyrrole-2-carboxamide
CID 37481765

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of 6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78903476) is 6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for 6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for 6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is O=C(NCc1ccc(N2CCCC2)nc1)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of 6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is NRNISEQEJMZIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5OS/c19-12-7-13(16-14(8-12)22-18(26)23-16)17(25)21-10-11-3-4-15(20-9-11)24-5-1-2-6-24/h3-4,7-9H,1-2,5-6,10H2,(H,21,25)(H2,22,23,26).
What are the key properties of 6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78903476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).