N-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide

C25H31N5O3S — CID 3921958

IUPACN-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
SMILESCCc1ccccc1NC(=O)CSc1nnc(C(NC(=O)c2ccc(OC)cc2)C(C)C)n1C
InChIInChI=1S/C25H31N5O3S/c1-6-17-9-7-8-10-20(17)26-21(31)15-34-25-29-28-23(30(25)4)22(16(2)3)27-24(32)18-11-13-19(33-5)14-12-18/h7-14,16,22H,6,15H2,1-5H3,(H,26,31)(H,27,32)
InChIKeyQHDXWXZESNKXKB-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.24
Rot. Bonds10

About N-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide

N-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide (PubChem CID 3921958) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
PubChem CID3921958
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC NameN-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
SMILESCCc1ccccc1NC(=O)CSc1nnc(C(NC(=O)c2ccc(OC)cc2)C(C)C)n1C
InChIInChI=1S/C25H31N5O3S/c1-6-17-9-7-8-10-20(17)26-21(31)15-34-25-29-28-23(30(25)4)22(16(2)3)27-24(32)18-11-13-19(33-5)14-12-18/h7-14,16,22H,6,15H2,1-5H3,(H,26,31)(H,27,32)
InChIKeyQHDXWXZESNKXKB-UHFFFAOYSA-N
XLogP4.24
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dichloro-N-[(1R)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126346736
N-[1-[4-ethyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 4043719
4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 3260625
N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126063156
4-chloro-N-[(1R)-1-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126355907
4-methoxy-N-[2-methyl-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 5042762
4-methoxy-N-[2-methyl-1-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 25247017
N-[1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 3468923
methyl 2-[[2-[[4-methyl-5-[2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5201599
N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126142842
N-[(1R)-1-[5-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126157443
N-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 4239567

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?
The IUPAC name of N-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide (CID 3921958) is N-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide is CCc1ccccc1NC(=O)CSc1nnc(C(NC(=O)c2ccc(OC)cc2)C(C)C)n1C.
What is the InChIKey of N-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?
The InChIKey is QHDXWXZESNKXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-6-17-9-7-8-10-20(17)26-21(31)15-34-25-29-28-23(30(25)4)22(16(2)3)27-24(32)18-11-13-19(33-5)14-12-18/h7-14,16,22H,6,15H2,1-5H3,(H,26,31)(H,27,32).
What are the key properties of N-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?
N-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide has a molecular weight of 481.62 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide is sourced from PubChem (CID 3921958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).