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

C25H24N4OS — CID 167101833

IUPAC4-[4-(3-cyclopropylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(C5CC5)c4)cc3)CC2)cs1
InChIInChI=1S/C25H24N4OS/c1-2-24-26-23(17-31-24)27-25(30)29-14-12-28(13-15-29)22-10-8-19(9-11-22)21-5-3-4-20(16-21)18-6-7-18/h1,3-5,8-11,16-18H,6-7,12-15H2,(H,27,30)
InChIKeyZSCYGNUVMUTMJD-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.02
Rot. Bonds4

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

4-[4-(3-cyclopropylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide (PubChem CID 167101833) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 4-[4-(3-cyclopropylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(3-cyclopropylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
PubChem CID167101833
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Name4-[4-(3-cyclopropylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
SMILESC#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(C5CC5)c4)cc3)CC2)cs1
InChIInChI=1S/C25H24N4OS/c1-2-24-26-23(17-31-24)27-25(30)29-14-12-28(13-15-29)22-10-8-19(9-11-22)21-5-3-4-20(16-21)18-6-7-18/h1,3-5,8-11,16-18H,6-7,12-15H2,(H,27,30)
InChIKeyZSCYGNUVMUTMJD-UHFFFAOYSA-N
XLogP5.02
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.02
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-cyclopropylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-(3-cyclopropylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide (CID 167101833) is 4-[4-(3-cyclopropylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(3-cyclopropylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(3-cyclopropylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide is C#Cc1nc(NC(=O)N2CCN(c3ccc(-c4cccc(C5CC5)c4)cc3)CC2)cs1.
What is the InChIKey of 4-[4-(3-cyclopropylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
The InChIKey is ZSCYGNUVMUTMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-2-24-26-23(17-31-24)27-25(30)29-14-12-28(13-15-29)22-10-8-19(9-11-22)21-5-3-4-20(16-21)18-6-7-18/h1,3-5,8-11,16-18H,6-7,12-15H2,(H,27,30).
What are the key properties of 4-[4-(3-cyclopropylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide?
4-[4-(3-cyclopropylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-cyclopropylphenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 167101833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).