N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C24H28BrN5O2S — CID 126181078

IUPACN-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCc1cc(Br)cc(C)c1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1C
InChIInChI=1S/C24H28BrN5O2S/c1-14(2)20(27-23(32)17-9-7-6-8-10-17)22-28-29-24(30(22)5)33-13-19(31)26-21-15(3)11-18(25)12-16(21)4/h6-12,14,20H,13H2,1-5H3,(H,26,31)(H,27,32)/t20-/m1/s1
InChIKeyOZOSJWNAKSOFBC-HXUWFJFHSA-N
MW530.49 g/mol
LogP5.05
Rot. Bonds8

About N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126181078) has the molecular formula C24H28BrN5O2S and a molecular weight of 530.49 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
PubChem CID126181078
Molecular FormulaC24H28BrN5O2S
Molecular Weight530.49 g/mol
Exact Mass529.11
IUPAC NameN-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCc1cc(Br)cc(C)c1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1C
InChIInChI=1S/C24H28BrN5O2S/c1-14(2)20(27-23(32)17-9-7-6-8-10-17)22-28-29-24(30(22)5)33-13-19(31)26-21-15(3)11-18(25)12-16(21)4/h6-12,14,20H,13H2,1-5H3,(H,26,31)(H,27,32)/t20-/m1/s1
InChIKeyOZOSJWNAKSOFBC-HXUWFJFHSA-N
XLogP5.05
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.49
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

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-[(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-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124525899
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-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126156814
N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126168065
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)-2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 41009486
N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126160223
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-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide
CID 126361226

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The IUPAC name of 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) is N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1C.
What is the InChIKey of N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The InChIKey is OZOSJWNAKSOFBC-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28BrN5O2S/c1-14(2)20(27-23(32)17-9-7-6-8-10-17)22-28-29-24(30(22)5)33-13-19(31)26-21-15(3)11-18(25)12-16(21)4/h6-12,14,20H,13H2,1-5H3,(H,26,31)(H,27,32)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 530.49 g/mol, XLogP of 5.05, 8 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-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126181078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).