4-[4-(3-cyclopentylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide

C27H28N4OS — CID 167101917

IUPAC4-[4-(3-cyclopentylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(C5CCCC5)c4)cc3)CC2)cs1
InChIInChI=1S/C27H28N4OS/c1-2-26-28-25(19-33-26)29-27(32)31-16-14-30(15-17-31)24-12-10-21(11-13-24)23-9-5-8-22(18-23)20-6-3-4-7-20/h1,5,8-13,18-20H,3-4,6-7,14-17H2,(H,29,32)
InChIKeyGKLQZLMPWOYXIA-UHFFFAOYSA-N
MW456.62 g/mol
LogP5.80
Rot. Bonds4

About 4-[4-(3-cyclopentylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide

4-[4-(3-cyclopentylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide (PubChem CID 167101917) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 4-[4-(3-cyclopentylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(3-cyclopentylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
PubChem CID167101917
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC Name4-[4-(3-cyclopentylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(C5CCCC5)c4)cc3)CC2)cs1
InChIInChI=1S/C27H28N4OS/c1-2-26-28-25(19-33-26)29-27(32)31-16-14-30(15-17-31)24-12-10-21(11-13-24)23-9-5-8-22(18-23)20-6-3-4-7-20/h1,5,8-13,18-20H,3-4,6-7,14-17H2,(H,29,32)
InChIKeyGKLQZLMPWOYXIA-UHFFFAOYSA-N
XLogP5.80
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.80
H-Bond Donors ≤ 51
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 4-[4-(3-cyclopentylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-(3-cyclopentylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide (CID 167101917) is 4-[4-(3-cyclopentylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(3-cyclopentylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(3-cyclopentylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide is C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(C5CCCC5)c4)cc3)CC2)cs1.
What is the InChIKey of 4-[4-(3-cyclopentylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
The InChIKey is GKLQZLMPWOYXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-2-26-28-25(19-33-26)29-27(32)31-16-14-30(15-17-31)24-12-10-21(11-13-24)23-9-5-8-22(18-23)20-6-3-4-7-20/h1,5,8-13,18-20H,3-4,6-7,14-17H2,(H,29,32).
What are the key properties of 4-[4-(3-cyclopentylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
4-[4-(3-cyclopentylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide has a molecular weight of 456.62 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-cyclopentylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 167101917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).