[2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone

C21H23N3OS — CID 51355372

IUPAC[2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1cnc(C#Cc2ccccc2)s1)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C21H23N3OS/c25-21(24-14-6-9-18(16-24)23-12-4-5-13-23)19-15-22-20(26-19)11-10-17-7-2-1-3-8-17/h1-3,7-8,15,18H,4-6,9,12-14,16H2
InChIKeyDUDJDCQZYCVKTN-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.24
Rot. Bonds2

About [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone

[2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 51355372) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID51355372
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name[2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1cnc(C#Cc2ccccc2)s1)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C21H23N3OS/c25-21(24-14-6-9-18(16-24)23-12-4-5-13-23)19-15-22-20(26-19)11-10-17-7-2-1-3-8-17/h1-3,7-8,15,18H,4-6,9,12-14,16H2
InChIKeyDUDJDCQZYCVKTN-UHFFFAOYSA-N
XLogP3.24
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-(2-phenylethynyl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate
CID 58227478
[2-[2-(4-hydroxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 58227499
[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 95589953
[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 95174199
[2-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 58227454
[2-[2-(3-fluorophenyl)ethynyl]-1,3-thiazol-5-yl]-(4-fluoropiperidin-1-yl)methanone
CID 51354791
[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63154784
(3-pyrrolidin-1-ylpiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 63049254
(3-pyrrolidin-1-ylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 62947421
phenyl 3-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 63719182
1-(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122159680
(2-methyl-1,3-thiazol-5-yl)-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 129369690

Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 51355372) is [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone is O=C(c1cnc(C#Cc2ccccc2)s1)N1CCCC(N2CCCC2)C1.
What is the InChIKey of [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is DUDJDCQZYCVKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c25-21(24-14-6-9-18(16-24)23-12-4-5-13-23)19-15-22-20(26-19)11-10-17-7-2-1-3-8-17/h1-3,7-8,15,18H,4-6,9,12-14,16H2.
What are the key properties of [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 365.50 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylethynyl)-1,3-thiazol-5-yl]-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 51355372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).