N-[4-(imidazol-1-ylmethyl)phenyl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide

C23H25N5O2S — CID 86880663

IUPACN-[4-(imidazol-1-ylmethyl)phenyl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide
SMILESCC(Sc1ncccc1C(=O)Nc1ccc(Cn2ccnc2)cc1)C(=O)N1CCCC1
InChIInChI=1S/C23H25N5O2S/c1-17(23(30)28-12-2-3-13-28)31-22-20(5-4-10-25-22)21(29)26-19-8-6-18(7-9-19)15-27-14-11-24-16-27/h4-11,14,16-17H,2-3,12-13,15H2,1H3,(H,26,29)
InChIKeyQBNWCCHPLFAKRM-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.68
Rot. Bonds7

About N-[4-(imidazol-1-ylmethyl)phenyl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide

N-[4-(imidazol-1-ylmethyl)phenyl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide (PubChem CID 86880663) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[4-(imidazol-1-ylmethyl)phenyl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(imidazol-1-ylmethyl)phenyl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide
PubChem CID86880663
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC NameN-[4-(imidazol-1-ylmethyl)phenyl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide
SMILESCC(Sc1ncccc1C(=O)Nc1ccc(Cn2ccnc2)cc1)C(=O)N1CCCC1
InChIInChI=1S/C23H25N5O2S/c1-17(23(30)28-12-2-3-13-28)31-22-20(5-4-10-25-22)21(29)26-19-8-6-18(7-9-19)15-27-14-11-24-16-27/h4-11,14,16-17H,2-3,12-13,15H2,1H3,(H,26,29)
InChIKeyQBNWCCHPLFAKRM-UHFFFAOYSA-N
XLogP3.68
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carbonyl]amino]propanoic acid
CID 119943356
N-[(2S)-1-aminopropan-2-yl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide;dihydrochloride
CID 120507456
N-(2-methylpiperidin-3-yl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide
CID 120576283
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-N-pyrrolidin-3-ylpyridine-3-carboxamide
CID 119452985
4-(imidazol-1-ylmethyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]benzamide
CID 55719023
2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 119519814
4-(imidazol-1-ylmethyl)-N-propan-2-ylbenzamide
CID 43918416
N-[4-chloro-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide
CID 155382799
2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 37423254
N-[4-chloro-3-(piperidine-1-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide
CID 155382960
N-[(2R)-butan-2-yl]-4-(imidazol-1-ylmethyl)benzamide
CID 93490070
2-[[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 119638215

Frequently Asked Questions

What is the IUPAC name of N-[4-(imidazol-1-ylmethyl)phenyl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide?
The IUPAC name of N-[4-(imidazol-1-ylmethyl)phenyl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide (CID 86880663) is N-[4-(imidazol-1-ylmethyl)phenyl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-(imidazol-1-ylmethyl)phenyl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[4-(imidazol-1-ylmethyl)phenyl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide is CC(Sc1ncccc1C(=O)Nc1ccc(Cn2ccnc2)cc1)C(=O)N1CCCC1.
What is the InChIKey of N-[4-(imidazol-1-ylmethyl)phenyl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide?
The InChIKey is QBNWCCHPLFAKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-17(23(30)28-12-2-3-13-28)31-22-20(5-4-10-25-22)21(29)26-19-8-6-18(7-9-19)15-27-14-11-24-16-27/h4-11,14,16-17H,2-3,12-13,15H2,1H3,(H,26,29).
What are the key properties of N-[4-(imidazol-1-ylmethyl)phenyl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide?
N-[4-(imidazol-1-ylmethyl)phenyl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(imidazol-1-ylmethyl)phenyl]-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 86880663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).