1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid

C18H19N3O4S — CID 84556029

IUPAC1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCc1ccccc1)Nc1nc(C(=O)N2CCCC2C(=O)O)cs1
InChIInChI=1S/C18H19N3O4S/c22-15(9-8-12-5-2-1-3-6-12)20-18-19-13(11-26-18)16(23)21-10-4-7-14(21)17(24)25/h1-3,5-6,11,14H,4,7-10H2,(H,24,25)(H,19,20,22)
InChIKeyRPEAKYDAXQINKU-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.40
Rot. Bonds6

About 1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid

1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 84556029) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID84556029
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCc1ccccc1)Nc1nc(C(=O)N2CCCC2C(=O)O)cs1
InChIInChI=1S/C18H19N3O4S/c22-15(9-8-12-5-2-1-3-6-12)20-18-19-13(11-26-18)16(23)21-10-4-7-14(21)17(24)25/h1-3,5-6,11,14H,4,7-10H2,(H,24,25)(H,19,20,22)
InChIKeyRPEAKYDAXQINKU-UHFFFAOYSA-N
XLogP2.40
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2-methoxyacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 82033329
(2S)-1-(2-acetamido-1,3-thiazole-4-carbonyl)piperidine-2-carboxylic acid
CID 66264126
1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 82033333
N-[4-[(2R)-2-(2-phenylethyl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 94671551
1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 42795710
methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylate
CID 43623809
(2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 54268836
(2R)-1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119370414
N-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 16915593
(2S)-1-(2-amino-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 62787051
3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 840341
1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 42813693

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 84556029) is 1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid is O=C(CCc1ccccc1)Nc1nc(C(=O)N2CCCC2C(=O)O)cs1.
What is the InChIKey of 1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RPEAKYDAXQINKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c22-15(9-8-12-5-2-1-3-6-12)20-18-19-13(11-26-18)16(23)21-10-4-7-14(21)17(24)25/h1-3,5-6,11,14H,4,7-10H2,(H,24,25)(H,19,20,22).
What are the key properties of 1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 373.43 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 84556029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).