(3R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

C22H25N5O3S — CID 136891282

IUPAC(3R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)c2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C22H25N5O3S/c1-14(2)23-20(29)22(9-10-27(13-22)19(28)18-24-21(30)26-25-18)12-15-5-7-16(8-6-15)17-4-3-11-31-17/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,23,29)(H2,24,25,26,30)/t22-/m0/s1
InChIKeyLHXBRKUGIFODAA-QFIPXVFZSA-N
MW439.54 g/mol
LogP2.43
Rot. Bonds6

About (3R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 136891282) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is (3R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID136891282
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name(3R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)c2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C22H25N5O3S/c1-14(2)23-20(29)22(9-10-27(13-22)19(28)18-24-21(30)26-25-18)12-15-5-7-16(8-6-15)17-4-3-11-31-17/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,23,29)(H2,24,25,26,30)/t22-/m0/s1
InChIKeyLHXBRKUGIFODAA-QFIPXVFZSA-N
XLogP2.43
TPSA110.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 136891282) is (3R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is CC(C)NC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)c2n[nH]c(=O)[nH]2)C1.
What is the InChIKey of (3R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is LHXBRKUGIFODAA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-14(2)23-20(29)22(9-10-27(13-22)19(28)18-24-21(30)26-25-18)12-15-5-7-16(8-6-15)17-4-3-11-31-17/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,23,29)(H2,24,25,26,30)/t22-/m0/s1.
What are the key properties of (3R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 136891282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).