1-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

C24H29N5O3S — CID 42734213

IUPAC1-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
SMILESCc1ccccc1-n1c(C)nnc1SCCCC(=O)N1CCN(C(=O)c2ccco2)C(C)C1
InChIInChI=1S/C24H29N5O3S/c1-17-8-4-5-9-20(17)29-19(3)25-26-24(29)33-15-7-11-22(30)27-12-13-28(18(2)16-27)23(31)21-10-6-14-32-21/h4-6,8-10,14,18H,7,11-13,15-16H2,1-3H3
InChIKeyAPBLWBINVNGQDU-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.72
Rot. Bonds7

About 1-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

1-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 42734213) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
PubChem CID42734213
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name1-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
SMILESCc1ccccc1-n1c(C)nnc1SCCCC(=O)N1CCN(C(=O)c2ccco2)C(C)C1
InChIInChI=1S/C24H29N5O3S/c1-17-8-4-5-9-20(17)29-19(3)25-26-24(29)33-15-7-11-22(30)27-12-13-28(18(2)16-27)23(31)21-10-6-14-32-21/h4-6,8-10,14,18H,7,11-13,15-16H2,1-3H3
InChIKeyAPBLWBINVNGQDU-UHFFFAOYSA-N
XLogP3.72
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(2-thiophen-2-ylacetyl)piperazin-1-yl]butan-1-one
CID 42734214
1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42731679
4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one
CID 5042640
2-ethyl-1-[4-[4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one
CID 3427452
1-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 4602192
1-[4-(4-bromobenzoyl)-3-methylpiperazin-1-yl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 42730922
1-[4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 42734536
1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one
CID 42730904
1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone
CID 42734203
4-[5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
CID 3973433
3,5,5-trimethyl-1-[2-methyl-4-[4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazin-1-yl]hexan-1-one
CID 42730916
1-[4-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one
CID 42730899

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
The IUPAC name of 1-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 42734213) is 1-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
The canonical SMILES for 1-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is Cc1ccccc1-n1c(C)nnc1SCCCC(=O)N1CCN(C(=O)c2ccco2)C(C)C1.
What is the InChIKey of 1-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
The InChIKey is APBLWBINVNGQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-17-8-4-5-9-20(17)29-19(3)25-26-24(29)33-15-7-11-22(30)27-12-13-28(18(2)16-27)23(31)21-10-6-14-32-21/h4-6,8-10,14,18H,7,11-13,15-16H2,1-3H3.
What are the key properties of 1-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?
1-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 467.60 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 42734213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).