N-benzyl-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C27H28N4O4S — CID 12005963

IUPACN-benzyl-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nc(SC(CC(=O)NCc3ccccc3)c3ccc(OC)c(OC)c3)n[nH]2)cc1
InChIInChI=1S/C27H28N4O4S/c1-33-21-12-9-19(10-13-21)26-29-27(31-30-26)36-24(20-11-14-22(34-2)23(15-20)35-3)16-25(32)28-17-18-7-5-4-6-8-18/h4-15,24H,16-17H2,1-3H3,(H,28,32)(H,29,30,31)
InChIKeyUEJNCDJBBHOIEA-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.04
Rot. Bonds11

About N-benzyl-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-benzyl-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 12005963) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is N-benzyl-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID12005963
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC NameN-benzyl-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nc(SC(CC(=O)NCc3ccccc3)c3ccc(OC)c(OC)c3)n[nH]2)cc1
InChIInChI=1S/C27H28N4O4S/c1-33-21-12-9-19(10-13-21)26-29-27(31-30-26)36-24(20-11-14-22(34-2)23(15-20)35-3)16-25(32)28-17-18-7-5-4-6-8-18/h4-15,24H,16-17H2,1-3H3,(H,28,32)(H,29,30,31)
InChIKeyUEJNCDJBBHOIEA-UHFFFAOYSA-N
XLogP5.04
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-benzyl-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 12005963) is N-benzyl-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-benzyl-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-benzyl-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-c2nc(SC(CC(=O)NCc3ccccc3)c3ccc(OC)c(OC)c3)n[nH]2)cc1.
What is the InChIKey of N-benzyl-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is UEJNCDJBBHOIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-33-21-12-9-19(10-13-21)26-29-27(31-30-26)36-24(20-11-14-22(34-2)23(15-20)35-3)16-25(32)28-17-18-7-5-4-6-8-18/h4-15,24H,16-17H2,1-3H3,(H,28,32)(H,29,30,31).
What are the key properties of N-benzyl-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-benzyl-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 504.61 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(3,4-dimethoxyphenyl)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 12005963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).