(3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-phenylpyrrolidine-3-carboxylic acid

C15H16N4O3S — CID 146143497

IUPAC(3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1nnc(NC(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)s1
InChIInChI=1S/C15H16N4O3S/c1-9-17-18-14(23-9)16-15(22)19-7-11(12(8-19)13(20)21)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,20,21)(H,16,18,22)/t11-,12+/m1/s1
InChIKeyBARVHDPUJXFXCF-NEPJUHHUSA-N
MW332.39 g/mol
LogP2.18
Rot. Bonds3

About (3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-phenylpyrrolidine-3-carboxylic acid

(3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 146143497) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is (3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID146143497
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name(3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCc1nnc(NC(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)s1
InChIInChI=1S/C15H16N4O3S/c1-9-17-18-14(23-9)16-15(22)19-7-11(12(8-19)13(20)21)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,20,21)(H,16,18,22)/t11-,12+/m1/s1
InChIKeyBARVHDPUJXFXCF-NEPJUHHUSA-N
XLogP2.18
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-1-(4-methylthiadiazole-5-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 138039159
(2R,6R)-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-6-thiophen-3-ylmorpholine-4-carboxamide
CID 97074965
(2R)-2-benzyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine-4-carboxamide
CID 97336828
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-phenylpiperidine-4-carboxamide
CID 17152412
1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 71975547
(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 167966048
cis-(1R,2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2169381
(3R,4R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methyl-4-phenylpyrrolidine-3-carboxamide
CID 124857187
1-[[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103218
(3R,4S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 166299598
2-phenyl-N-[5-[4-[5-[(2-phenylcyclopropanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
CID 123729437
(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114865

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 146143497) is (3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-phenylpyrrolidine-3-carboxylic acid is Cc1nnc(NC(=O)N2C[C@H](C(=O)O)[C@@H](c3ccccc3)C2)s1.
What is the InChIKey of (3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is BARVHDPUJXFXCF-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-9-17-18-14(23-9)16-15(22)19-7-11(12(8-19)13(20)21)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,20,21)(H,16,18,22)/t11-,12+/m1/s1.
What are the key properties of (3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 332.39 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146143497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).