N-[1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide

C27H35N5O3S — CID 3510247

IUPACN-[1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc(C(NC(=O)c2ccc(OC)cc2)C(C)C)n1CC
InChIInChI=1S/C27H35N5O3S/c1-7-19-11-9-10-18(5)24(19)28-22(33)16-36-27-31-30-25(32(27)8-2)23(17(3)4)29-26(34)20-12-14-21(35-6)15-13-20/h9-15,17,23H,7-8,16H2,1-6H3,(H,28,33)(H,29,34)
InChIKeyGVNJLAXZTRUYKW-UHFFFAOYSA-N
MW509.68 g/mol
LogP5.04
Rot. Bonds11

About N-[1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide

N-[1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide (PubChem CID 3510247) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is N-[1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
PubChem CID3510247
Molecular FormulaC27H35N5O3S
Molecular Weight509.68 g/mol
Exact Mass509.25
IUPAC NameN-[1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nnc(C(NC(=O)c2ccc(OC)cc2)C(C)C)n1CC
InChIInChI=1S/C27H35N5O3S/c1-7-19-11-9-10-18(5)24(19)28-22(33)16-36-27-31-30-25(32(27)8-2)23(17(3)4)29-26(34)20-12-14-21(35-6)15-13-20/h9-15,17,23H,7-8,16H2,1-6H3,(H,28,33)(H,29,34)
InChIKeyGVNJLAXZTRUYKW-UHFFFAOYSA-N
XLogP5.04
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.68
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126360726
N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 124548161
N-[1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 3468923
N-[1-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 4239491
N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 124552001
N-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 5184900
N-[(1R)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126370659
N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 124551651
4-chloro-N-[(1R)-1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1021694
N-[1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 3484539
N-[(1R)-1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126161985
N-[1-[4-ethyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 4043719

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?
The IUPAC name of N-[1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide (CID 3510247) is N-[1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide is CCc1cccc(C)c1NC(=O)CSc1nnc(C(NC(=O)c2ccc(OC)cc2)C(C)C)n1CC.
What is the InChIKey of N-[1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?
The InChIKey is GVNJLAXZTRUYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-7-19-11-9-10-18(5)24(19)28-22(33)16-36-27-31-30-25(32(27)8-2)23(17(3)4)29-26(34)20-12-14-21(35-6)15-13-20/h9-15,17,23H,7-8,16H2,1-6H3,(H,28,33)(H,29,34).
What are the key properties of N-[1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide?
N-[1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide has a molecular weight of 509.68 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-[1-[4-ethyl-5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide is sourced from PubChem (CID 3510247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).