4-[(4-methylphenyl)methyl]-3-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-2-one

C23H31N5O2S — CID 45214722

IUPAC4-[(4-methylphenyl)methyl]-3-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-2-one
SMILESCc1ccc(CN2CCNC(=O)C2CC(=O)N2CCN(Cc3csc(C)n3)CC2)cc1
InChIInChI=1S/C23H31N5O2S/c1-17-3-5-19(6-4-17)14-28-8-7-24-23(30)21(28)13-22(29)27-11-9-26(10-12-27)15-20-16-31-18(2)25-20/h3-6,16,21H,7-15H2,1-2H3,(H,24,30)
InChIKeyFKDMRAZSHNEFHY-UHFFFAOYSA-N
MW441.60 g/mol
LogP1.79
Rot. Bonds6

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

4-[(4-methylphenyl)methyl]-3-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-2-one (PubChem CID 45214722) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-3-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-3-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-2-one
PubChem CID45214722
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name4-[(4-methylphenyl)methyl]-3-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-2-one
SMILESCc1ccc(CN2CCNC(=O)C2CC(=O)N2CCN(Cc3csc(C)n3)CC2)cc1
InChIInChI=1S/C23H31N5O2S/c1-17-3-5-19(6-4-17)14-28-8-7-24-23(30)21(28)13-22(29)27-11-9-26(10-12-27)15-20-16-31-18(2)25-20/h3-6,16,21H,7-15H2,1-2H3,(H,24,30)
InChIKeyFKDMRAZSHNEFHY-UHFFFAOYSA-N
XLogP1.79
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one
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4-[(4-fluorophenyl)methyl]-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
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(3R)-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one
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4-[(4-methylphenyl)methyl]-3-[2-(oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
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CID 95726588
3-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120983008
5-chloro-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
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(3S)-4-[(4-methoxy-3-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-3-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-2-one?
The IUPAC name of 4-[(4-methylphenyl)methyl]-3-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-2-one (CID 45214722) is 4-[(4-methylphenyl)methyl]-3-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-2-one.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-3-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-2-one?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-3-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-2-one is Cc1ccc(CN2CCNC(=O)C2CC(=O)N2CCN(Cc3csc(C)n3)CC2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-3-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-2-one?
The InChIKey is FKDMRAZSHNEFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-17-3-5-19(6-4-17)14-28-8-7-24-23(30)21(28)13-22(29)27-11-9-26(10-12-27)15-20-16-31-18(2)25-20/h3-6,16,21H,7-15H2,1-2H3,(H,24,30).
What are the key properties of 4-[(4-methylphenyl)methyl]-3-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-2-one?
4-[(4-methylphenyl)methyl]-3-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-2-one has a molecular weight of 441.60 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-3-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-2-one is sourced from PubChem (CID 45214722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).