[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C21H28N4OS — CID 24817817

IUPAC[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cs1
InChIInChI=1S/C21H28N4OS/c1-16-6-3-4-8-20(16)24-12-10-23(11-13-24)18-7-5-9-25(14-18)21(26)19-15-27-17(2)22-19/h3-4,6,8,15,18H,5,7,9-14H2,1-2H3
InChIKeyGVNOUJBTNJYWAS-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.19
Rot. Bonds3

About [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 24817817) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID24817817
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cs1
InChIInChI=1S/C21H28N4OS/c1-16-6-3-4-8-20(16)24-12-10-23(11-13-24)18-7-5-9-25(14-18)21(26)19-15-27-17(2)22-19/h3-4,6,8,15,18H,5,7,9-14H2,1-2H3
InChIKeyGVNOUJBTNJYWAS-UHFFFAOYSA-N
XLogP3.19
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 24817817) is [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCCC(N3CCN(c4ccccc4C)CC3)C2)cs1.
What is the InChIKey of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is GVNOUJBTNJYWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-16-6-3-4-8-20(16)24-12-10-23(11-13-24)18-7-5-9-25(14-18)21(26)19-15-27-17(2)22-19/h3-4,6,8,15,18H,5,7,9-14H2,1-2H3.
What are the key properties of [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 384.55 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 24817817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).