N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C23H26BrN5O2S — CID 126165593

IUPACN-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C23H26BrN5O2S/c1-4-29-21(20(15(2)3)26-22(31)16-8-6-5-7-9-16)27-28-23(29)32-14-19(30)25-18-12-10-17(24)11-13-18/h5-13,15,20H,4,14H2,1-3H3,(H,25,30)(H,26,31)/t20-/m1/s1
InChIKeySNOOJQFWYVSJFJ-HXUWFJFHSA-N
MW516.47 g/mol
LogP4.92
Rot. Bonds9

About N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126165593) has the molecular formula C23H26BrN5O2S and a molecular weight of 516.47 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
PubChem CID126165593
Molecular FormulaC23H26BrN5O2S
Molecular Weight516.47 g/mol
Exact Mass515.10
IUPAC NameN-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C23H26BrN5O2S/c1-4-29-21(20(15(2)3)26-22(31)16-8-6-5-7-9-16)27-28-23(29)32-14-19(30)25-18-12-10-17(24)11-13-18/h5-13,15,20H,4,14H2,1-3H3,(H,25,30)(H,26,31)/t20-/m1/s1
InChIKeySNOOJQFWYVSJFJ-HXUWFJFHSA-N
XLogP4.92
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126178825
N-[(1S)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126165268
N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126351483
N-[(1R)-1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126161985
N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126157415
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126360392
N-[(1R)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126155505
N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126167694
N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126349220
N-[(1S)-1-[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126138263
N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126138030
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 95730968

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The IUPAC name of N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126165593) is N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C.
What is the InChIKey of N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The InChIKey is SNOOJQFWYVSJFJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26BrN5O2S/c1-4-29-21(20(15(2)3)26-22(31)16-8-6-5-7-9-16)27-28-23(29)32-14-19(30)25-18-12-10-17(24)11-13-18/h5-13,15,20H,4,14H2,1-3H3,(H,25,30)(H,26,31)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 516.47 g/mol, XLogP of 4.92, 9 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-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126165593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).