(3S,4S)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid

C18H20FN3O3S — CID 122120650

IUPAC(3S,4S)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C[C@H]1C(=O)O
InChIInChI=1S/C18H20FN3O3S/c1-11-8-22(9-15(11)17(24)25)10-16(23)21-18-20-7-14(26-18)6-12-2-4-13(19)5-3-12/h2-5,7,11,15H,6,8-10H2,1H3,(H,24,25)(H,20,21,23)/t11-,15-/m1/s1
InChIKeyNPNGPGSZKKSMSC-IAQYHMDHSA-N
MW377.44 g/mol
LogP2.46
Rot. Bonds6

About (3S,4S)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122120650) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is (3S,4S)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122120650
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name(3S,4S)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C[C@H]1C(=O)O
InChIInChI=1S/C18H20FN3O3S/c1-11-8-22(9-15(11)17(24)25)10-16(23)21-18-20-7-14(26-18)6-12-2-4-13(19)5-3-12/h2-5,7,11,15H,6,8-10H2,1H3,(H,24,25)(H,20,21,23)/t11-,15-/m1/s1
InChIKeyNPNGPGSZKKSMSC-IAQYHMDHSA-N
XLogP2.46
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 2239702
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 60600982
3-[(3R,4R)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]oxybenzoic acid
CID 110162205
2-(3,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 110167471
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]propanamide
CID 1163808
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2R)-2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]acetamide
CID 124984231
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 1143617
3-(2,5-dioxopyrrolidin-1-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 17034915
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-piperidin-1-ium-1-ylacetamide
CID 7454406
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5R,6R)-6-phenylmethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]acetamide
CID 129456781
1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719829
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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122120650) is (3S,4S)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NPNGPGSZKKSMSC-IAQYHMDHSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-11-8-22(9-15(11)17(24)25)10-16(23)21-18-20-7-14(26-18)6-12-2-4-13(19)5-3-12/h2-5,7,11,15H,6,8-10H2,1H3,(H,24,25)(H,20,21,23)/t11-,15-/m1/s1.
What are the key properties of (3S,4S)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122120650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).