4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one

C23H28N4O3S — CID 42734457

IUPAC4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one
SMILESCOc1ccccc1-n1c(SCCCC(=O)N2CCC(C)CC2)nnc1-c1ccco1
InChIInChI=1S/C23H28N4O3S/c1-17-11-13-26(14-12-17)21(28)10-6-16-31-23-25-24-22(20-9-5-15-30-20)27(23)18-7-3-4-8-19(18)29-2/h3-5,7-9,15,17H,6,10-14,16H2,1-2H3
InChIKeyFCABFNMSZRCWMA-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.67
Rot. Bonds8

About 4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one

4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one (PubChem CID 42734457) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one
PubChem CID42734457
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one
SMILESCOc1ccccc1-n1c(SCCCC(=O)N2CCC(C)CC2)nnc1-c1ccco1
InChIInChI=1S/C23H28N4O3S/c1-17-11-13-26(14-12-17)21(28)10-6-16-31-23-25-24-22(20-9-5-15-30-20)27(23)18-7-3-4-8-19(18)29-2/h3-5,7-9,15,17H,6,10-14,16H2,1-2H3
InChIKeyFCABFNMSZRCWMA-UHFFFAOYSA-N
XLogP4.67
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.67
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-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 42734450
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
2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 23999124
4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide
CID 42734456
4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one
CID 5224087
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 42734355
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
1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 42735119
1-[4-(2-methoxybenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 3446534
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
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one
CID 42730779
ethyl 1-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate
CID 3357517

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one (CID 42734457) is 4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one is COc1ccccc1-n1c(SCCCC(=O)N2CCC(C)CC2)nnc1-c1ccco1.
What is the InChIKey of 4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one?
The InChIKey is FCABFNMSZRCWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-17-11-13-26(14-12-17)21(28)10-6-16-31-23-25-24-22(20-9-5-15-30-20)27(23)18-7-3-4-8-19(18)29-2/h3-5,7-9,15,17H,6,10-14,16H2,1-2H3.
What are the key properties of 4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one?
4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one has a molecular weight of 440.57 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 42734457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).