(3S)-1-ethynyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

C16H15N3OS — CID 155329438

IUPAC(3S)-1-ethynyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESC#CN1CC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1
InChIInChI=1S/C16H15N3OS/c1-2-19-9-8-13(11-19)15(20)18-16-17-10-14(21-16)12-6-4-3-5-7-12/h1,3-7,10,13H,8-9,11H2,(H,17,18,20)/t13-/m0/s1
InChIKeyVGBOGTQTBOUCMP-ZDUSSCGKSA-N
MW297.38 g/mol
LogP2.66
Rot. Bonds3

About (3S)-1-ethynyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

(3S)-1-ethynyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 155329438) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is (3S)-1-ethynyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-ethynyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID155329438
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name(3S)-1-ethynyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESC#CN1CC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1
InChIInChI=1S/C16H15N3OS/c1-2-19-9-8-13(11-19)15(20)18-16-17-10-14(21-16)12-6-4-3-5-7-12/h1,3-7,10,13H,8-9,11H2,(H,17,18,20)/t13-/m0/s1
InChIKeyVGBOGTQTBOUCMP-ZDUSSCGKSA-N
XLogP2.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-ethynyl-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 155644150
(3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 118980355
N-(5-phenyl-1,3-thiazol-2-yl)cyclopropanecarboxamide
CID 10125249
1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980961
1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide;molecular hydrogen
CID 178083926
tert-butyl (3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 130377054
(3S)-1-cyano-N-[5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980931
(3R)-1-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1,3-dicarboxamide
CID 94153836
1-cyano-N-[5-(3-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118981201
N-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide
CID 130364589
1-cyano-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 118981045
4-cyano-1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
CID 134418136

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethynyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-ethynyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (CID 155329438) is (3S)-1-ethynyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-ethynyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-ethynyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is C#CN1CC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1.
What is the InChIKey of (3S)-1-ethynyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is VGBOGTQTBOUCMP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-2-19-9-8-13(11-19)15(20)18-16-17-10-14(21-16)12-6-4-3-5-7-12/h1,3-7,10,13H,8-9,11H2,(H,17,18,20)/t13-/m0/s1.
What are the key properties of (3S)-1-ethynyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
(3S)-1-ethynyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 297.38 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethynyl-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 155329438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).