2-chloro-5-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole

C16H20ClN3S — CID 3744935

IUPAC2-chloro-5-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole
SMILESCc1cccc(N2CCN(Cc3cnc(Cl)s3)CC2C)c1
InChIInChI=1S/C16H20ClN3S/c1-12-4-3-5-14(8-12)20-7-6-19(10-13(20)2)11-15-9-18-16(17)21-15/h3-5,8-9,13H,6-7,10-11H2,1-2H3
InChIKeyAVUUIXDNELRJGS-UHFFFAOYSA-N
MW321.88 g/mol
LogP3.82
Rot. Bonds3

About 2-chloro-5-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole

2-chloro-5-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 3744935) has the molecular formula C16H20ClN3S and a molecular weight of 321.88 g/mol. Its IUPAC name is 2-chloro-5-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole
PubChem CID3744935
Molecular FormulaC16H20ClN3S
Molecular Weight321.88 g/mol
Exact Mass321.11
IUPAC Name2-chloro-5-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole
SMILESCc1cccc(N2CCN(Cc3cnc(Cl)s3)CC2C)c1
InChIInChI=1S/C16H20ClN3S/c1-12-4-3-5-14(8-12)20-7-6-19(10-13(20)2)11-15-9-18-16(17)21-15/h3-5,8-9,13H,6-7,10-11H2,1-2H3
InChIKeyAVUUIXDNELRJGS-UHFFFAOYSA-N
XLogP3.82
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.88
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-chloro-5-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole (CID 3744935) is 2-chloro-5-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-chloro-5-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole is Cc1cccc(N2CCN(Cc3cnc(Cl)s3)CC2C)c1.
What is the InChIKey of 2-chloro-5-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is AVUUIXDNELRJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3S/c1-12-4-3-5-14(8-12)20-7-6-19(10-13(20)2)11-15-9-18-16(17)21-15/h3-5,8-9,13H,6-7,10-11H2,1-2H3.
What are the key properties of 2-chloro-5-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole?
2-chloro-5-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 321.88 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 3744935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).