N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C23H25N5O3S — CID 42902171

IUPACN-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESC=CCn1c(SC(C(=O)NC(=O)NCC)c2ccccc2)nnc1-c1ccccc1OC
InChIInChI=1S/C23H25N5O3S/c1-4-15-28-20(17-13-9-10-14-18(17)31-3)26-27-23(28)32-19(16-11-7-6-8-12-16)21(29)25-22(30)24-5-2/h4,6-14,19H,1,5,15H2,2-3H3,(H2,24,25,29,30)
InChIKeyRVQKEIAMAJVCTJ-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.82
Rot. Bonds9

About N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 42902171) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID42902171
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESC=CCn1c(SC(C(=O)NC(=O)NCC)c2ccccc2)nnc1-c1ccccc1OC
InChIInChI=1S/C23H25N5O3S/c1-4-15-28-20(17-13-9-10-14-18(17)31-3)26-27-23(28)32-19(16-11-7-6-8-12-16)21(29)25-22(30)24-5-2/h4,6-14,19H,1,5,15H2,2-3H3,(H2,24,25,29,30)
InChIKeyRVQKEIAMAJVCTJ-UHFFFAOYSA-N
XLogP3.82
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7869853
N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 42972867
(2R)-N-(tert-butylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888410
(2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7516013
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide
CID 46658544
ethyl 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 60600397
(2R)-N-carbamoyl-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7869874
(2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7897395
(2S)-N-(ethylcarbamoyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2638972
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 46674880
(2R)-N-(cyclohexylmethyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40581461
methyl (2S)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 99609477

Frequently Asked Questions

What is the IUPAC name of N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 42902171) is N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is C=CCn1c(SC(C(=O)NC(=O)NCC)c2ccccc2)nnc1-c1ccccc1OC.
What is the InChIKey of N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is RVQKEIAMAJVCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-4-15-28-20(17-13-9-10-14-18(17)31-3)26-27-23(28)32-19(16-11-7-6-8-12-16)21(29)25-22(30)24-5-2/h4,6-14,19H,1,5,15H2,2-3H3,(H2,24,25,29,30).
What are the key properties of N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 451.55 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 42902171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).