2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole

C22H21N3S — CID 68530712

IUPAC2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
SMILESC(#Cc1cccc(-c2ccccc2)c1)CN1CCN(c2nccs2)CC1
InChIInChI=1S/C22H21N3S/c1-2-8-20(9-3-1)21-10-4-6-19(18-21)7-5-12-24-13-15-25(16-14-24)22-23-11-17-26-22/h1-4,6,8-11,17-18H,12-16H2
InChIKeyATADCMUAYDQTQI-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.98
Rot. Bonds3

About 2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole

2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole (PubChem CID 68530712) has the molecular formula C22H21N3S and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
PubChem CID68530712
Molecular FormulaC22H21N3S
Molecular Weight359.50 g/mol
Exact Mass359.15
IUPAC Name2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
SMILESC(#Cc1cccc(-c2ccccc2)c1)CN1CCN(c2nccs2)CC1
InChIInChI=1S/C22H21N3S/c1-2-8-20(9-3-1)21-10-4-6-19(18-21)7-5-12-24-13-15-25(16-14-24)22-23-11-17-26-22/h1-4,6,8-11,17-18H,12-16H2
InChIKeyATADCMUAYDQTQI-UHFFFAOYSA-N
XLogP3.98
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole (CID 68530712) is 2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole is C(#Cc1cccc(-c2ccccc2)c1)CN1CCN(c2nccs2)CC1.
What is the InChIKey of 2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole?
The InChIKey is ATADCMUAYDQTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3S/c1-2-8-20(9-3-1)21-10-4-6-19(18-21)7-5-12-24-13-15-25(16-14-24)22-23-11-17-26-22/h1-4,6,8-11,17-18H,12-16H2.
What are the key properties of 2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole?
2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole has a molecular weight of 359.50 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 68530712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).