2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide

C29H31N5O5S — CID 4509091

IUPAC2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCCn1c(SCC(=O)NN=Cc2ccc(OC)c(OCc3ccccc3)c2)nnc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H31N5O5S/c1-5-34-28(22-12-14-23(36-2)25(16-22)38-4)32-33-29(34)40-19-27(35)31-30-17-21-11-13-24(37-3)26(15-21)39-18-20-9-7-6-8-10-20/h6-17H,5,18-19H2,1-4H3,(H,31,35)
InChIKeyOULYFQQZAZVPST-UHFFFAOYSA-N
MW561.66 g/mol
LogP4.81
Rot. Bonds13

About 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide

2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 4509091) has the molecular formula C29H31N5O5S and a molecular weight of 561.66 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID4509091
Molecular FormulaC29H31N5O5S
Molecular Weight561.66 g/mol
Exact Mass561.20
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCCn1c(SCC(=O)NN=Cc2ccc(OC)c(OCc3ccccc3)c2)nnc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H31N5O5S/c1-5-34-28(22-12-14-23(36-2)25(16-22)38-4)32-33-29(34)40-19-27(35)31-30-17-21-11-13-24(37-3)26(15-21)39-18-20-9-7-6-8-10-20/h6-17H,5,18-19H2,1-4H3,(H,31,35)
InChIKeyOULYFQQZAZVPST-UHFFFAOYSA-N
XLogP4.81
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 6886258
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6865901
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135822481
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3993308
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5450407
2-[2-[(Z)-[[2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6134058
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide
CID 6082737
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135598960
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4091787
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6868409
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 4509604
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 6876830

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide (CID 4509091) is 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide is CCn1c(SCC(=O)NN=Cc2ccc(OC)c(OCc3ccccc3)c2)nnc1-c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is OULYFQQZAZVPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5S/c1-5-34-28(22-12-14-23(36-2)25(16-22)38-4)32-33-29(34)40-19-27(35)31-30-17-21-11-13-24(37-3)26(15-21)39-18-20-9-7-6-8-10-20/h6-17H,5,18-19H2,1-4H3,(H,31,35).
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide?
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 561.66 g/mol, XLogP of 4.81, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4509091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).