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

C21H23N5O3S — CID 136851062

IUPAC(3R)-N,N-dimethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCN(C)C(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)c2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C21H23N5O3S/c1-25(2)19(28)21(8-9-26(13-21)18(27)17-22-20(29)24-23-17)11-14-3-5-15(6-4-14)16-7-10-30-12-16/h3-7,10,12H,8-9,11,13H2,1-2H3,(H2,22,23,24,29)/t21-/m0/s1
InChIKeyJABYBJVRTISXJO-NRFANRHFSA-N
MW425.51 g/mol
LogP1.99
Rot. Bonds5

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

(3R)-N,N-dimethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 136851062) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is (3R)-N,N-dimethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N,N-dimethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID136851062
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name(3R)-N,N-dimethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCN(C)C(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)c2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C21H23N5O3S/c1-25(2)19(28)21(8-9-26(13-21)18(27)17-22-20(29)24-23-17)11-14-3-5-15(6-4-14)16-7-10-30-12-16/h3-7,10,12H,8-9,11,13H2,1-2H3,(H2,22,23,24,29)/t21-/m0/s1
InChIKeyJABYBJVRTISXJO-NRFANRHFSA-N
XLogP1.99
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(cyclopropanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92605129
(3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92605173
1-(6-methoxypyridine-3-carbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231592
1-(bicyclo[4.1.0]heptane-7-carbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231587
(3R)-1-(3-methoxybenzoyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92605401
(3R)-N,N-dimethyl-1-(2-pyridin-3-ylacetyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92605333
(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
(3S)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92605559
(3R)-N-ethyl-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592370
(3R)-1-propanoyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92584958
(3R)-1-(2-methylpyrazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579957
(3S)-1-(2-methylpyrazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579956

Frequently Asked Questions

What is the IUPAC name of (3R)-N,N-dimethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N,N-dimethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 136851062) is (3R)-N,N-dimethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N,N-dimethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N,N-dimethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is CN(C)C(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)c2n[nH]c(=O)[nH]2)C1.
What is the InChIKey of (3R)-N,N-dimethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is JABYBJVRTISXJO-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-25(2)19(28)21(8-9-26(13-21)18(27)17-22-20(29)24-23-17)11-14-3-5-15(6-4-14)16-7-10-30-12-16/h3-7,10,12H,8-9,11,13H2,1-2H3,(H2,22,23,24,29)/t21-/m0/s1.
What are the key properties of (3R)-N,N-dimethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3R)-N,N-dimethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,N-dimethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 136851062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).