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

C24H27BrClN5O2S — CID 126359410

IUPACN-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide
SMILESCc1c(Br)ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3Cl)C(C)C)n2C)c1C
InChIInChI=1S/C24H27BrClN5O2S/c1-13(2)21(28-23(33)16-8-6-7-9-18(16)26)22-29-30-24(31(22)5)34-12-20(32)27-19-11-10-17(25)14(3)15(19)4/h6-11,13,21H,12H2,1-5H3,(H,27,32)(H,28,33)/t21-/m0/s1
InChIKeyTWCNGDZIWJBDPR-NRFANRHFSA-N
MW564.94 g/mol
LogP5.71
Rot. Bonds8

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

N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide (PubChem CID 126359410) has the molecular formula C24H27BrClN5O2S and a molecular weight of 564.94 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide
PubChem CID126359410
Molecular FormulaC24H27BrClN5O2S
Molecular Weight564.94 g/mol
Exact Mass563.08
IUPAC NameN-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide
SMILESCc1c(Br)ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3Cl)C(C)C)n2C)c1C
InChIInChI=1S/C24H27BrClN5O2S/c1-13(2)21(28-23(33)16-8-6-7-9-18(16)26)22-29-30-24(31(22)5)34-12-20(32)27-19-11-10-17(25)14(3)15(19)4/h6-11,13,21H,12H2,1-5H3,(H,27,32)(H,28,33)/t21-/m0/s1
InChIKeyTWCNGDZIWJBDPR-NRFANRHFSA-N
XLogP5.71
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide
CID 126346845
2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124551829
2-chloro-N-[1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 5154922
2-chloro-N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126359057
2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126359868
N-[(1R)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126346990
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
2,4-dichloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126365826
2-chloro-N-[(1S)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126348863
2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124549961
N-[1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 4138074
N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide
CID 126371556

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide?
The IUPAC name of N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide (CID 126359410) is N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide?
The canonical SMILES for N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide is Cc1c(Br)ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3Cl)C(C)C)n2C)c1C.
What is the InChIKey of N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide?
The InChIKey is TWCNGDZIWJBDPR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27BrClN5O2S/c1-13(2)21(28-23(33)16-8-6-7-9-18(16)26)22-29-30-24(31(22)5)34-12-20(32)27-19-11-10-17(25)14(3)15(19)4/h6-11,13,21H,12H2,1-5H3,(H,27,32)(H,28,33)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide?
N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide has a molecular weight of 564.94 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide is sourced from PubChem (CID 126359410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).