N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-oxo-1H-pyridine-3-carboxamide

C18H22N4O3S — CID 72938555

IUPACN-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc[nH]c2=O)CN1Cc1ccsc1
InChIInChI=1S/C18H22N4O3S/c1-2-19-18(25)15-8-13(10-22(15)9-12-5-7-26-11-12)21-17(24)14-4-3-6-20-16(14)23/h3-7,11,13,15H,2,8-10H2,1H3,(H,19,25)(H,20,23)(H,21,24)/t13-,15+/m1/s1
InChIKeyZZGYMAZIGOOPOF-HIFRSBDPSA-N
MW374.47 g/mol
LogP0.95
Rot. Bonds6

About N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-oxo-1H-pyridine-3-carboxamide

N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 72938555) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID72938555
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC NameN-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc[nH]c2=O)CN1Cc1ccsc1
InChIInChI=1S/C18H22N4O3S/c1-2-19-18(25)15-8-13(10-22(15)9-12-5-7-26-11-12)21-17(24)14-4-3-6-20-16(14)23/h3-7,11,13,15H,2,8-10H2,1H3,(H,19,25)(H,20,23)(H,21,24)/t13-,15+/m1/s1
InChIKeyZZGYMAZIGOOPOF-HIFRSBDPSA-N
XLogP0.95
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-oxo-1H-pyridine-3-carboxamide (CID 72938555) is N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-oxo-1H-pyridine-3-carboxamide is CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc[nH]c2=O)CN1Cc1ccsc1.
What is the InChIKey of N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is ZZGYMAZIGOOPOF-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-2-19-18(25)15-8-13(10-22(15)9-12-5-7-26-11-12)21-17(24)14-4-3-6-20-16(14)23/h3-7,11,13,15H,2,8-10H2,1H3,(H,19,25)(H,20,23)(H,21,24)/t13-,15+/m1/s1.
What are the key properties of N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-oxo-1H-pyridine-3-carboxamide?
N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-(ethylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 72938555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).