ethyl 4-[4-[2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate

C26H31N5O6S — CID 42731560

IUPACethyl 4-[4-[2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(=O)CSc2nnc(-c3ccco3)n2-c2ccc(OC)cc2)CC1C
InChIInChI=1S/C26H31N5O6S/c1-4-36-24(34)12-11-22(32)30-14-13-29(16-18(30)2)23(33)17-38-26-28-27-25(21-6-5-15-37-21)31(26)19-7-9-20(35-3)10-8-19/h5-10,15,18H,4,11-14,16-17H2,1-3H3
InChIKeyXKXSLZVPDSAKBA-UHFFFAOYSA-N
MW541.63 g/mol
LogP3.03
Rot. Bonds10

About ethyl 4-[4-[2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate

ethyl 4-[4-[2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate (PubChem CID 42731560) has the molecular formula C26H31N5O6S and a molecular weight of 541.63 g/mol. Its IUPAC name is ethyl 4-[4-[2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate
PubChem CID42731560
Molecular FormulaC26H31N5O6S
Molecular Weight541.63 g/mol
Exact Mass541.20
IUPAC Nameethyl 4-[4-[2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(=O)CSc2nnc(-c3ccco3)n2-c2ccc(OC)cc2)CC1C
InChIInChI=1S/C26H31N5O6S/c1-4-36-24(34)12-11-22(32)30-14-13-29(16-18(30)2)23(33)17-38-26-28-27-25(21-6-5-15-37-21)31(26)19-7-9-20(35-3)10-8-19/h5-10,15,18H,4,11-14,16-17H2,1-3H3
InChIKeyXKXSLZVPDSAKBA-UHFFFAOYSA-N
XLogP3.03
TPSA120.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[4-[2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42731556
1-[4-[5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-2-methylpiperazin-1-yl]hexan-1-one
CID 42731553
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
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
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(naphthalene-2-carbonyl)piperazin-1-yl]ethanone
CID 4267226
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-(3-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42731643
5-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylprop-2-enoyl)piperazin-1-yl]pentan-1-one
CID 3483012
1-[4-[2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
CID 3914537
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-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 3398502

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate (CID 42731560) is ethyl 4-[4-[2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(C(=O)CSc2nnc(-c3ccco3)n2-c2ccc(OC)cc2)CC1C.
What is the InChIKey of ethyl 4-[4-[2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate?
The InChIKey is XKXSLZVPDSAKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O6S/c1-4-36-24(34)12-11-22(32)30-14-13-29(16-18(30)2)23(33)17-38-26-28-27-25(21-6-5-15-37-21)31(26)19-7-9-20(35-3)10-8-19/h5-10,15,18H,4,11-14,16-17H2,1-3H3.
What are the key properties of ethyl 4-[4-[2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate?
ethyl 4-[4-[2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate has a molecular weight of 541.63 g/mol, XLogP of 3.03, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 42731560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).