N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide

C31H29N5O4S — CID 44912629

IUPACN-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
SMILESCCOc1ccc(-n2c(CNC(=O)c3cccc4ccccc34)nnc2SCC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C31H29N5O4S/c1-3-40-25-17-13-23(14-18-25)36-28(19-32-30(38)27-10-6-8-21-7-4-5-9-26(21)27)34-35-31(36)41-20-29(37)33-22-11-15-24(39-2)16-12-22/h4-18H,3,19-20H2,1-2H3,(H,32,38)(H,33,37)
InChIKeyCQTIWHRYCDPXQC-UHFFFAOYSA-N
MW567.67 g/mol
LogP5.49
Rot. Bonds11

About N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide

N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide (PubChem CID 44912629) has the molecular formula C31H29N5O4S and a molecular weight of 567.67 g/mol. Its IUPAC name is N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
PubChem CID44912629
Molecular FormulaC31H29N5O4S
Molecular Weight567.67 g/mol
Exact Mass567.19
IUPAC NameN-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
SMILESCCOc1ccc(-n2c(CNC(=O)c3cccc4ccccc34)nnc2SCC(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C31H29N5O4S/c1-3-40-25-17-13-23(14-18-25)36-28(19-32-30(38)27-10-6-8-21-7-4-5-9-26(21)27)34-35-31(36)41-20-29(37)33-22-11-15-24(39-2)16-12-22/h4-18H,3,19-20H2,1-2H3,(H,32,38)(H,33,37)
InChIKeyCQTIWHRYCDPXQC-UHFFFAOYSA-N
XLogP5.49
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912292
N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40998947
N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44912724
N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 4192148
2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826676
N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912613
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
CID 44911275
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911130
2,4-dichloro-N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 23798183
2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1374924
N-[[4-(4-ethoxyphenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 3524342
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44911503

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide (CID 44912629) is N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide is CCOc1ccc(-n2c(CNC(=O)c3cccc4ccccc34)nnc2SCC(=O)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
The InChIKey is CQTIWHRYCDPXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4S/c1-3-40-25-17-13-23(14-18-25)36-28(19-32-30(38)27-10-6-8-21-7-4-5-9-26(21)27)34-35-31(36)41-20-29(37)33-22-11-15-24(39-2)16-12-22/h4-18H,3,19-20H2,1-2H3,(H,32,38)(H,33,37).
What are the key properties of N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide?
N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide has a molecular weight of 567.67 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide is sourced from PubChem (CID 44912629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).