N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide

C23H23N3O2S — CID 979496

IUPACN-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1
InChIInChI=1S/C23H23N3O2S/c1-17-5-2-3-6-20(17)23(28)26-14-12-25(13-15-26)19-10-8-18(9-11-19)24-22(27)21-7-4-16-29-21/h2-11,16H,12-15H2,1H3,(H,24,27)
InChIKeyWRSYKIGAUQANFS-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.27
Rot. Bonds4

About N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide

N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 979496) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide
PubChem CID979496
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC NameN-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1
InChIInChI=1S/C23H23N3O2S/c1-17-5-2-3-6-20(17)23(28)26-14-12-25(13-15-26)19-10-8-18(9-11-19)24-22(27)21-7-4-16-29-21/h2-11,16H,12-15H2,1H3,(H,24,27)
InChIKeyWRSYKIGAUQANFS-UHFFFAOYSA-N
XLogP4.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide (CID 979496) is N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is WRSYKIGAUQANFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-17-5-2-3-6-20(17)23(28)26-14-12-25(13-15-26)19-10-8-18(9-11-19)24-22(27)21-7-4-16-29-21/h2-11,16H,12-15H2,1H3,(H,24,27).
What are the key properties of N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide?
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 979496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).