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

C26H31N5O4S — CID 4312406

IUPACN-[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
SMILESCc1cc(C)c(NC(=O)CSc2nnc(C(NC(=O)c3ccc4c(c3)OCO4)C(C)C)n2C)c(C)c1
InChIInChI=1S/C26H31N5O4S/c1-14(2)22(28-25(33)18-7-8-19-20(11-18)35-13-34-19)24-29-30-26(31(24)6)36-12-21(32)27-23-16(4)9-15(3)10-17(23)5/h7-11,14,22H,12-13H2,1-6H3,(H,27,32)(H,28,33)
InChIKeyCSDSCMPLMIOMFP-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.33
Rot. Bonds8

About 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

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 (PubChem CID 4312406) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID4312406
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC NameN-[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
SMILESCc1cc(C)c(NC(=O)CSc2nnc(C(NC(=O)c3ccc4c(c3)OCO4)C(C)C)n2C)c(C)c1
InChIInChI=1S/C26H31N5O4S/c1-14(2)22(28-25(33)18-7-8-19-20(11-18)35-13-34-19)24-29-30-26(31(24)6)36-12-21(32)27-23-16(4)9-15(3)10-17(23)5/h7-11,14,22H,12-13H2,1-6H3,(H,27,32)(H,28,33)
InChIKeyCSDSCMPLMIOMFP-UHFFFAOYSA-N
XLogP4.33
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126168679
N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126170539
N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126170540
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-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126181076
N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126181078
N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 3916156
N-[1-[5-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 2945843

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(NC(=O)CSc2nnc(C(NC(=O)c3ccc4c(c3)OCO4)C(C)C)n2C)c(C)c1.
What is the InChIKey of 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?
The InChIKey is CSDSCMPLMIOMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-14(2)22(28-25(33)18-7-8-19-20(11-18)35-13-34-19)24-29-30-26(31(24)6)36-12-21(32)27-23-16(4)9-15(3)10-17(23)5/h7-11,14,22H,12-13H2,1-6H3,(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-trimethylanilino)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-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 4.33, 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-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4312406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).