N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

C25H29N5O2S — CID 126359375

IUPACN-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H29N5O2S/c1-5-15-30-23(18(4)26-24(32)20-11-7-17(3)8-12-20)28-29-25(30)33-16-22(31)27-21-13-9-19(6-2)10-14-21/h5,7-14,18H,1,6,15-16H2,2-4H3,(H,26,32)(H,27,31)/t18-/m1/s1
InChIKeySFEZUNFJYOMKAY-GOSISDBHSA-N
MW463.61 g/mol
LogP4.56
Rot. Bonds10

About N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (PubChem CID 126359375) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
PubChem CID126359375
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC NameN-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H29N5O2S/c1-5-15-30-23(18(4)26-24(32)20-11-7-17(3)8-12-20)28-29-25(30)33-16-22(31)27-21-13-9-19(6-2)10-14-21/h5,7-14,18H,1,6,15-16H2,2-4H3,(H,26,32)(H,27,31)/t18-/m1/s1
InChIKeySFEZUNFJYOMKAY-GOSISDBHSA-N
XLogP4.56
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-[[5-[(1R)-1-[(4-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126359334
4-methyl-N-[(1S)-2-methyl-1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126360268
3-chloro-N-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 21379336
4-methyl-N-[(1R)-1-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126363062
ethyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126361250
ethyl 4-[[2-[[5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126359015
3-chloro-N-[1-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 21379312
N-[1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 21379175
N-[(1S)-1-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126347829
N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126350081
N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126358412
N-[1-[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 2942341

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (CID 126359375) is N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The InChIKey is SFEZUNFJYOMKAY-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-5-15-30-23(18(4)26-24(32)20-11-7-17(3)8-12-20)28-29-25(30)33-16-22(31)27-21-13-9-19(6-2)10-14-21/h5,7-14,18H,1,6,15-16H2,2-4H3,(H,26,32)(H,27,31)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide has a molecular weight of 463.61 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 126359375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).