2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carbonitrile

C21H20N4OS — CID 68904389

IUPAC2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carbonitrile
SMILESCOc1ccc(N2CCN(c3nc(-c4ccccc4)c(C#N)s3)CC2)cc1
InChIInChI=1S/C21H20N4OS/c1-26-18-9-7-17(8-10-18)24-11-13-25(14-12-24)21-23-20(19(15-22)27-21)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3
InChIKeyVCBWUWUKSUCDEH-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.02
Rot. Bonds4

About 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carbonitrile

2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carbonitrile (PubChem CID 68904389) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carbonitrile
PubChem CID68904389
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carbonitrile
SMILESCOc1ccc(N2CCN(c3nc(-c4ccccc4)c(C#N)s3)CC2)cc1
InChIInChI=1S/C21H20N4OS/c1-26-18-9-7-17(8-10-18)24-11-13-25(14-12-24)21-23-20(19(15-22)27-21)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3
InChIKeyVCBWUWUKSUCDEH-UHFFFAOYSA-N
XLogP4.02
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carbonitrile (CID 68904389) is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carbonitrile is COc1ccc(N2CCN(c3nc(-c4ccccc4)c(C#N)s3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carbonitrile?
The InChIKey is VCBWUWUKSUCDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-26-18-9-7-17(8-10-18)24-11-13-25(14-12-24)21-23-20(19(15-22)27-21)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3.
What are the key properties of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carbonitrile?
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carbonitrile has a molecular weight of 376.49 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 68904389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).