(3S)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxamide

C16H16FN3O3S — CID 94512708

IUPAC(3S)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CCN(C(=O)c2csc(COc3ccc(F)cc3)n2)C1
InChIInChI=1S/C16H16FN3O3S/c17-11-1-3-12(4-2-11)23-8-14-19-13(9-24-14)16(22)20-6-5-10(7-20)15(18)21/h1-4,9-10H,5-8H2,(H2,18,21)/t10-/m0/s1
InChIKeyIWYIHDVZSKWEKN-JTQLQIEISA-N
MW349.39 g/mol
LogP1.81
Rot. Bonds5

About (3S)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxamide

(3S)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxamide (PubChem CID 94512708) has the molecular formula C16H16FN3O3S and a molecular weight of 349.39 g/mol. Its IUPAC name is (3S)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxamide
PubChem CID94512708
Molecular FormulaC16H16FN3O3S
Molecular Weight349.39 g/mol
Exact Mass349.09
IUPAC Name(3S)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@H]1CCN(C(=O)c2csc(COc3ccc(F)cc3)n2)C1
InChIInChI=1S/C16H16FN3O3S/c17-11-1-3-12(4-2-11)23-8-14-19-13(9-24-14)16(22)20-6-5-10(7-20)15(18)21/h1-4,9-10H,5-8H2,(H2,18,21)/t10-/m0/s1
InChIKeyIWYIHDVZSKWEKN-JTQLQIEISA-N
XLogP1.81
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24672462
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-(2-methylmorpholin-4-yl)methanone
CID 24672373
ethyl 1-[2-[(3-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 46003385
[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 96576627
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119758493
(4-methoxypiperidin-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
CID 56810579
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 46622737
[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone
CID 119798418
cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 42860584
2-[(4-fluorophenoxy)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 24672806
2-[(4-fluorophenoxy)methyl]-N-methoxy-1,3-thiazole-4-carboxamide
CID 33104782
cyclopropyl-[1-(4-fluorophenyl)-7-[[4-(thiomorpholine-4-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 42860586

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxamide (CID 94512708) is (3S)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxamide is NC(=O)[C@H]1CCN(C(=O)c2csc(COc3ccc(F)cc3)n2)C1.
What is the InChIKey of (3S)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxamide?
The InChIKey is IWYIHDVZSKWEKN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16FN3O3S/c17-11-1-3-12(4-2-11)23-8-14-19-13(9-24-14)16(22)20-6-5-10(7-20)15(18)21/h1-4,9-10H,5-8H2,(H2,18,21)/t10-/m0/s1.
What are the key properties of (3S)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxamide?
(3S)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 94512708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).