1-[4-(4-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C34H39N5O3S — CID 3935390

IUPAC1-[4-(4-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCCc1ccc(C(=O)N2CCN(C(=O)CSc3nnc(-c4ccc(C)cc4)n3-c3ccc(OC)cc3)CC2C)cc1
InChIInChI=1S/C34H39N5O3S/c1-5-6-7-26-10-14-28(15-11-26)33(41)38-21-20-37(22-25(38)3)31(40)23-43-34-36-35-32(27-12-8-24(2)9-13-27)39(34)29-16-18-30(42-4)19-17-29/h8-19,25H,5-7,20-23H2,1-4H3
InChIKeySNWWNVMZNLFCMJ-UHFFFAOYSA-N
MW597.79 g/mol
LogP6.06
Rot. Bonds10

About 1-[4-(4-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-(4-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3935390) has the molecular formula C34H39N5O3S and a molecular weight of 597.79 g/mol. Its IUPAC name is 1-[4-(4-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3935390
Molecular FormulaC34H39N5O3S
Molecular Weight597.79 g/mol
Exact Mass597.28
IUPAC Name1-[4-(4-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCCCc1ccc(C(=O)N2CCN(C(=O)CSc3nnc(-c4ccc(C)cc4)n3-c3ccc(OC)cc3)CC2C)cc1
InChIInChI=1S/C34H39N5O3S/c1-5-6-7-26-10-14-28(15-11-26)33(41)38-21-20-37(22-25(38)3)31(40)23-43-34-36-35-32(27-12-8-24(2)9-13-27)39(34)29-16-18-30(42-4)19-17-29/h8-19,25H,5-7,20-23H2,1-4H3
InChIKeySNWWNVMZNLFCMJ-UHFFFAOYSA-N
XLogP6.06
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.79
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-hexylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3962462
4-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one
CID 3447285
1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42731582
1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 42731583
1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]octan-1-one
CID 4029786
1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]decan-1-one
CID 5138340
1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 42731588
4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one
CID 4998799
5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one
CID 42731592
1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 5037070
2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]ethanone
CID 4645038
1-[4-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]tetradecan-1-one
CID 4287272

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3935390) is 1-[4-(4-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCCCc1ccc(C(=O)N2CCN(C(=O)CSc3nnc(-c4ccc(C)cc4)n3-c3ccc(OC)cc3)CC2C)cc1.
What is the InChIKey of 1-[4-(4-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is SNWWNVMZNLFCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O3S/c1-5-6-7-26-10-14-28(15-11-26)33(41)38-21-20-37(22-25(38)3)31(40)23-43-34-36-35-32(27-12-8-24(2)9-13-27)39(34)29-16-18-30(42-4)19-17-29/h8-19,25H,5-7,20-23H2,1-4H3.
What are the key properties of 1-[4-(4-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(4-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 597.79 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3935390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).