4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C24H29N5O4S — CID 3260625

IUPAC4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCOc1ccc(C(=O)NC(c2nnc(SCC(=O)Nc3cccc(OC)c3)n2C)C(C)C)cc1
InChIInChI=1S/C24H29N5O4S/c1-15(2)21(26-23(31)16-9-11-18(32-4)12-10-16)22-27-28-24(29(22)3)34-14-20(30)25-17-7-6-8-19(13-17)33-5/h6-13,15,21H,14H2,1-5H3,(H,25,30)(H,26,31)
InChIKeyHQWDLZBMARRHEG-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.69
Rot. Bonds10

About 4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 3260625) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is 4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
PubChem CID3260625
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCOc1ccc(C(=O)NC(c2nnc(SCC(=O)Nc3cccc(OC)c3)n2C)C(C)C)cc1
InChIInChI=1S/C24H29N5O4S/c1-15(2)21(26-23(31)16-9-11-18(32-4)12-10-16)22-27-28-24(29(22)3)34-14-20(30)25-17-7-6-8-19(13-17)33-5/h6-13,15,21H,14H2,1-5H3,(H,25,30)(H,26,31)
InChIKeyHQWDLZBMARRHEG-UHFFFAOYSA-N
XLogP3.69
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-chloro-N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 1287237
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
N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126147483
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
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-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 3921958
N-[1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 5184900
4-methoxy-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 124553773
4-methoxy-N-[(1R)-2-methyl-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 124553772
4-fluoro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 990224
3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 124578992
N-[(1S)-1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126358718

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The IUPAC name of 4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 3260625) is 4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The canonical SMILES for 4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is COc1ccc(C(=O)NC(c2nnc(SCC(=O)Nc3cccc(OC)c3)n2C)C(C)C)cc1.
What is the InChIKey of 4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The InChIKey is HQWDLZBMARRHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-15(2)21(26-23(31)16-9-11-18(32-4)12-10-16)22-27-28-24(29(22)3)34-14-20(30)25-17-7-6-8-19(13-17)33-5/h6-13,15,21H,14H2,1-5H3,(H,25,30)(H,26,31).
What are the key properties of 4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 483.59 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[1-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 3260625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).