N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

C17H21N5O3S — CID 72839738

IUPACN-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccc[nH]2)CN1C(=O)c1csc(C)n1
InChIInChI=1S/C17H21N5O3S/c1-3-18-16(24)14-7-11(21-15(23)12-5-4-6-19-12)8-22(14)17(25)13-9-26-10(2)20-13/h4-6,9,11,14,19H,3,7-8H2,1-2H3,(H,18,24)(H,21,23)/t11-,14-/m0/s1
InChIKeyQCJSNHYMVWNTOO-FZMZJTMJSA-N
MW375.45 g/mol
LogP0.93
Rot. Bonds5

About N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide (PubChem CID 72839738) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
PubChem CID72839738
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC NameN-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccc[nH]2)CN1C(=O)c1csc(C)n1
InChIInChI=1S/C17H21N5O3S/c1-3-18-16(24)14-7-11(21-15(23)12-5-4-6-19-12)8-22(14)17(25)13-9-26-10(2)20-13/h4-6,9,11,14,19H,3,7-8H2,1-2H3,(H,18,24)(H,21,23)/t11-,14-/m0/s1
InChIKeyQCJSNHYMVWNTOO-FZMZJTMJSA-N
XLogP0.93
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide (CID 72839738) is N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccc[nH]2)CN1C(=O)c1csc(C)n1.
What is the InChIKey of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is QCJSNHYMVWNTOO-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-3-18-16(24)14-7-11(21-15(23)12-5-4-6-19-12)8-22(14)17(25)13-9-26-10(2)20-13/h4-6,9,11,14,19H,3,7-8H2,1-2H3,(H,18,24)(H,21,23)/t11-,14-/m0/s1.
What are the key properties of N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide?
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 72839738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).