(3R)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C21H24N6O2S — CID 92612407

IUPAC(3R)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(C)n(CCc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4C)C3)s2)n1
InChIInChI=1S/C21H24N6O2S/c1-13-6-4-5-7-17(13)26-12-16(11-19(26)28)20(29)22-21-24-23-18(30-21)8-9-27-15(3)10-14(2)25-27/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,22,24,29)/t16-/m1/s1
InChIKeyMJHBVLXRLYVHDY-MRXNPFEDSA-N
MW424.53 g/mol
LogP2.89
Rot. Bonds6

About (3R)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 92612407) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is (3R)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID92612407
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name(3R)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(C)n(CCc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4C)C3)s2)n1
InChIInChI=1S/C21H24N6O2S/c1-13-6-4-5-7-17(13)26-12-16(11-19(26)28)20(29)22-21-24-23-18(30-21)8-9-27-15(3)10-14(2)25-27/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,22,24,29)/t16-/m1/s1
InChIKeyMJHBVLXRLYVHDY-MRXNPFEDSA-N
XLogP2.89
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46979764
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6463897
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17080771
(3S)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41066152
(3S)-1-(2,3-dimethylphenyl)-5-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7425543
1-(2,4-dimethylphenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17152235
N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-2-carboxamide
CID 16673121
(3S)-1-(2-methoxyphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 39043011
1-(3,5-dimethylphenyl)-5-oxo-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17120940
1-(2-methylphenyl)-5-oxo-N-(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 6497310
(3S)-1-(2-methylphenyl)-5-oxo-N-[5-[(2R)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 7449847
N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-pyrrolidin-1-ylbenzamide
CID 46979667

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 92612407) is (3R)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1cc(C)n(CCc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4C)C3)s2)n1.
What is the InChIKey of (3R)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MJHBVLXRLYVHDY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-13-6-4-5-7-17(13)26-12-16(11-19(26)28)20(29)22-21-24-23-18(30-21)8-9-27-15(3)10-14(2)25-27/h4-7,10,16H,8-9,11-12H2,1-3H3,(H,22,24,29)/t16-/m1/s1.
What are the key properties of (3R)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 92612407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).