(2S)-1-[(4-fluorophenyl)methyl]-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide

C18H22FN3OS — CID 95971411

IUPAC(2S)-1-[(4-fluorophenyl)methyl]-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1nc([C@H](C)NC(=O)[C@@H]2CCCN2Cc2ccc(F)cc2)cs1
InChIInChI=1S/C18H22FN3OS/c1-12(16-11-24-13(2)21-16)20-18(23)17-4-3-9-22(17)10-14-5-7-15(19)8-6-14/h5-8,11-12,17H,3-4,9-10H2,1-2H3,(H,20,23)/t12-,17-/m0/s1
InChIKeyXXLQYHBUCVGJNK-SJCJKPOMSA-N
MW347.46 g/mol
LogP3.43
Rot. Bonds5

About (2S)-1-[(4-fluorophenyl)methyl]-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(4-fluorophenyl)methyl]-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 95971411) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is (2S)-1-[(4-fluorophenyl)methyl]-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(4-fluorophenyl)methyl]-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID95971411
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name(2S)-1-[(4-fluorophenyl)methyl]-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1nc([C@H](C)NC(=O)[C@@H]2CCCN2Cc2ccc(F)cc2)cs1
InChIInChI=1S/C18H22FN3OS/c1-12(16-11-24-13(2)21-16)20-18(23)17-4-3-9-22(17)10-14-5-7-15(19)8-6-14/h5-8,11-12,17H,3-4,9-10H2,1-2H3,(H,20,23)/t12-,17-/m0/s1
InChIKeyXXLQYHBUCVGJNK-SJCJKPOMSA-N
XLogP3.43
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-fluorophenyl)methyl]-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(4-fluorophenyl)methyl]-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide (CID 95971411) is (2S)-1-[(4-fluorophenyl)methyl]-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(4-fluorophenyl)methyl]-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(4-fluorophenyl)methyl]-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide is Cc1nc([C@H](C)NC(=O)[C@@H]2CCCN2Cc2ccc(F)cc2)cs1.
What is the InChIKey of (2S)-1-[(4-fluorophenyl)methyl]-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is XXLQYHBUCVGJNK-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-12(16-11-24-13(2)21-16)20-18(23)17-4-3-9-22(17)10-14-5-7-15(19)8-6-14/h5-8,11-12,17H,3-4,9-10H2,1-2H3,(H,20,23)/t12-,17-/m0/s1.
What are the key properties of (2S)-1-[(4-fluorophenyl)methyl]-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[(4-fluorophenyl)methyl]-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-fluorophenyl)methyl]-N-[(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 95971411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).