N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide

C23H22Cl3N5O4S — CID 3947381

IUPACN-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1C
InChIInChI=1S/C23H22Cl3N5O4S/c1-11(2)19(28-22(33)12-4-5-16-17(6-12)35-10-34-16)21-29-30-23(31(21)3)36-9-18(32)27-20-14(25)7-13(24)8-15(20)26/h4-8,11,19H,9-10H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyJVPXWLLBQPQPBX-UHFFFAOYSA-N
MW570.89 g/mol
LogP5.36
Rot. Bonds8

About N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide

N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3947381) has the molecular formula C23H22Cl3N5O4S and a molecular weight of 570.89 g/mol. Its IUPAC name is N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3947381
Molecular FormulaC23H22Cl3N5O4S
Molecular Weight570.89 g/mol
Exact Mass569.05
IUPAC NameN-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1C
InChIInChI=1S/C23H22Cl3N5O4S/c1-11(2)19(28-22(33)12-4-5-16-17(6-12)35-10-34-16)21-29-30-23(31(21)3)36-9-18(32)27-20-14(25)7-13(24)8-15(20)26/h4-8,11,19H,9-10H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyJVPXWLLBQPQPBX-UHFFFAOYSA-N
XLogP5.36
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.89
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 4312406
4-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126357048
N-[1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 4307535
N-[2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 4307840
N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 3283420
N-[1-[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 3922363
3,4-dichloro-N-[(1S)-1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126357988
N-[1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 3975565
4-chloro-N-[(1S)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126362593
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-[(1S)-2-methyl-1-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 41020057
N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 3899666

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide (CID 3947381) is N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide is CC(C)C(NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1C.
What is the InChIKey of N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JVPXWLLBQPQPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N5O4S/c1-11(2)19(28-22(33)12-4-5-16-17(6-12)35-10-34-16)21-29-30-23(31(21)3)36-9-18(32)27-20-14(25)7-13(24)8-15(20)26/h4-8,11,19H,9-10H2,1-3H3,(H,27,32)(H,28,33).
What are the key properties of N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide?
N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 570.89 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3947381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).