(3S)-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperidine-3-carboxamide

C13H14N4O2S — CID 99591065

IUPAC(3S)-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperidine-3-carboxamide
SMILESO=C1CC[C@H](C(=O)Nc2ccc3[nH]c(=S)[nH]c3c2)CN1
InChIInChI=1S/C13H14N4O2S/c18-11-4-1-7(6-14-11)12(19)15-8-2-3-9-10(5-8)17-13(20)16-9/h2-3,5,7H,1,4,6H2,(H,14,18)(H,15,19)(H2,16,17,20)/t7-/m0/s1
InChIKeyPJGFMVIWHQBVHK-ZETCQYMHSA-N
MW290.35 g/mol
LogP1.69
Rot. Bonds2

About (3S)-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperidine-3-carboxamide

(3S)-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperidine-3-carboxamide (PubChem CID 99591065) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is (3S)-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperidine-3-carboxamide
PubChem CID99591065
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name(3S)-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperidine-3-carboxamide
SMILESO=C1CC[C@H](C(=O)Nc2ccc3[nH]c(=S)[nH]c3c2)CN1
InChIInChI=1S/C13H14N4O2S/c18-11-4-1-7(6-14-11)12(19)15-8-2-3-9-10(5-8)17-13(20)16-9/h2-3,5,7H,1,4,6H2,(H,14,18)(H,15,19)(H2,16,17,20)/t7-/m0/s1
InChIKeyPJGFMVIWHQBVHK-ZETCQYMHSA-N
XLogP1.69
TPSA89.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide
CID 99637421
N-(3,4-difluorophenyl)-6-oxopiperidine-3-carboxamide
CID 78594911
N-(3-chloro-4-cyclopentyloxyphenyl)-6-oxopiperidine-3-carboxamide
CID 51092092
N-(4-tert-butylphenyl)-6-oxopiperidine-3-carboxamide
CID 78272138
5-[(6-oxopiperidine-3-carbonyl)amino]pyridine-2-carboxylic acid
CID 83192913
N-(9H-fluoren-2-yl)-6-oxopiperidine-3-carboxamide
CID 71941186
(3S)-N-(9H-fluoren-2-yl)-6-oxopiperidine-3-carboxamide
CID 97016732
6-oxo-N-(3-oxo-4H-1,4-benzothiazin-6-yl)piperidine-3-carboxamide
CID 112728654
N-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide
CID 74570841
N-[4-(dimethylcarbamoyl)phenyl]-6-oxopiperidine-3-carboxamide
CID 112729111
6-oxo-N-[4-(trifluoromethylsulfanyl)phenyl]piperidine-3-carboxamide
CID 76871986
N-[4-(difluoromethoxy)-3-fluorophenyl]-6-oxopiperidine-3-carboxamide
CID 112732263

Frequently Asked Questions

What is the IUPAC name of (3S)-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperidine-3-carboxamide (CID 99591065) is (3S)-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperidine-3-carboxamide is O=C1CC[C@H](C(=O)Nc2ccc3[nH]c(=S)[nH]c3c2)CN1.
What is the InChIKey of (3S)-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperidine-3-carboxamide?
The InChIKey is PJGFMVIWHQBVHK-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H14N4O2S/c18-11-4-1-7(6-14-11)12(19)15-8-2-3-9-10(5-8)17-13(20)16-9/h2-3,5,7H,1,4,6H2,(H,14,18)(H,15,19)(H2,16,17,20)/t7-/m0/s1.
What are the key properties of (3S)-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperidine-3-carboxamide?
(3S)-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperidine-3-carboxamide has a molecular weight of 290.35 g/mol, XLogP of 1.69, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperidine-3-carboxamide is sourced from PubChem (CID 99591065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).