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

C25H28BrCl2N5O2S — CID 126361350

IUPACN-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide
SMILESCCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C25H28BrCl2N5O2S/c1-6-33-23(22(13(2)3)30-24(35)16-7-8-18(27)19(28)11-16)31-32-25(33)36-12-21(34)29-20-10-15(5)14(4)9-17(20)26/h7-11,13,22H,6,12H2,1-5H3,(H,29,34)(H,30,35)/t22-/m0/s1
InChIKeyDOYDTXMQLKZVRY-QFIPXVFZSA-N
MW613.41 g/mol
LogP6.84
Rot. Bonds9

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

N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide (PubChem CID 126361350) has the molecular formula C25H28BrCl2N5O2S and a molecular weight of 613.41 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide
PubChem CID126361350
Molecular FormulaC25H28BrCl2N5O2S
Molecular Weight613.41 g/mol
Exact Mass611.05
IUPAC NameN-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide
SMILESCCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C25H28BrCl2N5O2S/c1-6-33-23(22(13(2)3)30-24(35)16-7-8-18(27)19(28)11-16)31-32-25(33)36-12-21(34)29-20-10-15(5)14(4)9-17(20)26/h7-11,13,22H,6,12H2,1-5H3,(H,29,34)(H,30,35)/t22-/m0/s1
InChIKeyDOYDTXMQLKZVRY-QFIPXVFZSA-N
XLogP6.84
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.41
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide
CID 126357487
3,4-dichloro-N-[(1R)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126356356
3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126359474
3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126355154
3,4-dichloro-N-[(1R)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126349147
3,4-dichloro-N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126362087
N-[1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 2943274
methyl 4-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126357309
N-[(1R)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
CID 126362960
N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2-chlorobenzamide
CID 124559369
N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126144767

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide (CID 126361350) is N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide is CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C.
What is the InChIKey of N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide?
The InChIKey is DOYDTXMQLKZVRY-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28BrCl2N5O2S/c1-6-33-23(22(13(2)3)30-24(35)16-7-8-18(27)19(28)11-16)31-32-25(33)36-12-21(34)29-20-10-15(5)14(4)9-17(20)26/h7-11,13,22H,6,12H2,1-5H3,(H,29,34)(H,30,35)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide?
N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide has a molecular weight of 613.41 g/mol, XLogP of 6.84, 9 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-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 126361350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).