(3S)-1-ethynyl-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

C18H15N3OS — CID 155644150

IUPAC(3S)-1-ethynyl-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESC#Cc1ccc(-c2cnc(NC(=O)[C@H]3CCN(C#C)C3)s2)cc1
InChIInChI=1S/C18H15N3OS/c1-3-13-5-7-14(8-6-13)16-11-19-18(23-16)20-17(22)15-9-10-21(4-2)12-15/h1-2,5-8,11,15H,9-10,12H2,(H,19,20,22)/t15-/m0/s1
InChIKeyHNMPASVCDQADSY-HNNXBMFYSA-N
MW321.41 g/mol
LogP2.64
Rot. Bonds3

About (3S)-1-ethynyl-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

(3S)-1-ethynyl-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 155644150) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is (3S)-1-ethynyl-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-ethynyl-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID155644150
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name(3S)-1-ethynyl-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESC#Cc1ccc(-c2cnc(NC(=O)[C@H]3CCN(C#C)C3)s2)cc1
InChIInChI=1S/C18H15N3OS/c1-3-13-5-7-14(8-6-13)16-11-19-18(23-16)20-17(22)15-9-10-21(4-2)12-15/h1-2,5-8,11,15H,9-10,12H2,(H,19,20,22)/t15-/m0/s1
InChIKeyHNMPASVCDQADSY-HNNXBMFYSA-N
XLogP2.64
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.64
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-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 155329438
(3S)-1-cyano-N-[5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980931
1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980961
(3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 118980355
1-cyclopropyl-N-[5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 167847958
1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980994
N-(5-phenyl-1,3-thiazol-2-yl)cyclopropanecarboxamide
CID 10125249
1-cyano-N-[5-(3-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118981201
1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide;molecular hydrogen
CID 178083926
N-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide
CID 130364589
tert-butyl (3S)-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 170987258
tert-butyl (3S)-3-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 130377054

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethynyl-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-ethynyl-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (CID 155644150) is (3S)-1-ethynyl-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-ethynyl-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-ethynyl-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is C#Cc1ccc(-c2cnc(NC(=O)[C@H]3CCN(C#C)C3)s2)cc1.
What is the InChIKey of (3S)-1-ethynyl-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is HNMPASVCDQADSY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-3-13-5-7-14(8-6-13)16-11-19-18(23-16)20-17(22)15-9-10-21(4-2)12-15/h1-2,5-8,11,15H,9-10,12H2,(H,19,20,22)/t15-/m0/s1.
What are the key properties of (3S)-1-ethynyl-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
(3S)-1-ethynyl-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 321.41 g/mol, XLogP of 2.64, 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-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155644150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).