N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

C30H34N4O3S — CID 42742294

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCOc1ccc(CCN(C)C(=O)CCCSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C30H34N4O3S/c1-22-12-15-24(16-13-22)29-31-32-30(34(29)25-9-6-5-7-10-25)38-20-8-11-28(35)33(2)19-18-23-14-17-26(36-3)27(21-23)37-4/h5-7,9-10,12-17,21H,8,11,18-20H2,1-4H3
InChIKeyFCSUTAOQZPPWMI-UHFFFAOYSA-N
MW530.69 g/mol
LogP5.83
Rot. Bonds12

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 42742294) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID42742294
Molecular FormulaC30H34N4O3S
Molecular Weight530.69 g/mol
Exact Mass530.24
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCOc1ccc(CCN(C)C(=O)CCCSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C30H34N4O3S/c1-22-12-15-24(16-13-22)29-31-32-30(34(29)25-9-6-5-7-10-25)38-20-8-11-28(35)33(2)19-18-23-14-17-26(36-3)27(21-23)37-4/h5-7,9-10,12-17,21H,8,11,18-20H2,1-4H3
InChIKeyFCSUTAOQZPPWMI-UHFFFAOYSA-N
XLogP5.83
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 55.83
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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 3609386
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 3976453
5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide
CID 42735297
4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dipropylbutanamide
CID 42741716
N-(2-methoxyethyl)-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 3544760
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 3687870
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28921955
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1200216
5-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide
CID 5013233
4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)butanamide
CID 4273334
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1299483
4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide
CID 6412671

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 42742294) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is COc1ccc(CCN(C)C(=O)CCCSc2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is FCSUTAOQZPPWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-22-12-15-24(16-13-22)29-31-32-30(34(29)25-9-6-5-7-10-25)38-20-8-11-28(35)33(2)19-18-23-14-17-26(36-3)27(21-23)37-4/h5-7,9-10,12-17,21H,8,11,18-20H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 530.69 g/mol, XLogP of 5.83, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 42742294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).