(2S)-N-non-8-ynyl-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide

C23H29N3OS — CID 166594201

IUPAC(2S)-N-non-8-ynyl-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
SMILESC#CCCCCCCCN(C(=O)[C@@H]1CCCN1)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C23H29N3OS/c1-2-3-4-5-6-7-8-17-26(23(27)21-10-9-15-24-21)20-13-11-19(12-14-20)22-25-16-18-28-22/h1,11-14,16,18,21,24H,3-10,15,17H2/t21-/m0/s1
InChIKeyDWMPQUGUOPHFRN-NRFANRHFSA-N
MW395.57 g/mol
LogP4.87
Rot. Bonds10

About (2S)-N-non-8-ynyl-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide

(2S)-N-non-8-ynyl-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 166594201) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is (2S)-N-non-8-ynyl-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-non-8-ynyl-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID166594201
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name(2S)-N-non-8-ynyl-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
SMILESC#CCCCCCCCN(C(=O)[C@@H]1CCCN1)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C23H29N3OS/c1-2-3-4-5-6-7-8-17-26(23(27)21-10-9-15-24-21)20-13-11-19(12-14-20)22-25-16-18-28-22/h1,11-14,16,18,21,24H,3-10,15,17H2/t21-/m0/s1
InChIKeyDWMPQUGUOPHFRN-NRFANRHFSA-N
XLogP4.87
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(1,3-thiazol-2-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895812
2-(6-methyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 118174156
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 118727639
N-(4-{2-oxo-2-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}phenyl)acetamide
CID 122243076
3-phenyl-2-pyrrol-1-yl-N-(thiophen-2-ylmethyl)propanamide
CID 5307384
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(5-methyl-1,3-thiazol-2-yl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide
CID 118727644
US10138230, Example F197
CID 122446317
N-(2-Isopropyl-6-methylphenyl)-2-{methyl[1-(1,3-thiazol-2-YL)ethyl]amino}acetamide
CID 50967597
1-(1-methyl-2,5-dioxopyrrol-3-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 137648730
2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 137655248
N-methyl-2-oxo-1-[2-oxo-2-[4-(1,3-thiazol-2-yl)anilino]ethyl]pyridine-3-carboxamide
CID 137659606
2-[(5Z)-4-oxo-2-sulfanylidene-5-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 178319814

Frequently Asked Questions

What is the IUPAC name of (2S)-N-non-8-ynyl-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-non-8-ynyl-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide (CID 166594201) is (2S)-N-non-8-ynyl-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-non-8-ynyl-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-non-8-ynyl-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide is C#CCCCCCCCN(C(=O)[C@@H]1CCCN1)c1ccc(-c2nccs2)cc1.
What is the InChIKey of (2S)-N-non-8-ynyl-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is DWMPQUGUOPHFRN-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-2-3-4-5-6-7-8-17-26(23(27)21-10-9-15-24-21)20-13-11-19(12-14-20)22-25-16-18-28-22/h1,11-14,16,18,21,24H,3-10,15,17H2/t21-/m0/s1.
What are the key properties of (2S)-N-non-8-ynyl-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide?
(2S)-N-non-8-ynyl-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 395.57 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-non-8-ynyl-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166594201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).