N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide

C23H26BrN5O2S — CID 126361321

IUPACN-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
SMILESCc1cc(Br)c(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2C)cc1C
InChIInChI=1S/C23H26BrN5O2S/c1-13-8-6-7-9-17(13)22(31)25-16(4)21-27-28-23(29(21)5)32-12-20(30)26-19-11-15(3)14(2)10-18(19)24/h6-11,16H,12H2,1-5H3,(H,25,31)(H,26,30)/t16-/m1/s1
InChIKeyFTPIIVBGWXBSMJ-MRXNPFEDSA-N
MW516.47 g/mol
LogP4.72
Rot. Bonds7

About N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide

N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide (PubChem CID 126361321) has the molecular formula C23H26BrN5O2S and a molecular weight of 516.47 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
PubChem CID126361321
Molecular FormulaC23H26BrN5O2S
Molecular Weight516.47 g/mol
Exact Mass515.10
IUPAC NameN-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
SMILESCc1cc(Br)c(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2C)cc1C
InChIInChI=1S/C23H26BrN5O2S/c1-13-8-6-7-9-17(13)22(31)25-16(4)21-27-28-23(29(21)5)32-12-20(30)26-19-11-15(3)14(2)10-18(19)24/h6-11,16H,12H2,1-5H3,(H,25,31)(H,26,30)/t16-/m1/s1
InChIKeyFTPIIVBGWXBSMJ-MRXNPFEDSA-N
XLogP4.72
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 2958433
N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 41245043
N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 124552222
N-[1-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 2947399
N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126348910
N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126346775
N-[(1S)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126345147
2-methyl-N-[(1R)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553244
2-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553243
2-fluoro-N-[(1S)-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553611
N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 124548895
N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126351103

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
The IUPAC name of N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide (CID 126361321) is N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide is Cc1cc(Br)c(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2C)cc1C.
What is the InChIKey of N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
The InChIKey is FTPIIVBGWXBSMJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26BrN5O2S/c1-13-8-6-7-9-17(13)22(31)25-16(4)21-27-28-23(29(21)5)32-12-20(30)26-19-11-15(3)14(2)10-18(19)24/h6-11,16H,12H2,1-5H3,(H,25,31)(H,26,30)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide has a molecular weight of 516.47 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 126361321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).