2-bromo-N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide

C24H26BrN5O2S — CID 2959851

IUPAC2-bromo-N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C24H26BrN5O2S/c1-30-22(28-29-24(30)33-15-21(31)26-17-7-3-2-4-8-17)16-11-13-18(14-12-16)27-23(32)19-9-5-6-10-20(19)25/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,26,31)(H,27,32)
InChIKeyNUPAELWSZADELT-UHFFFAOYSA-N
MW528.48 g/mol
LogP5.04
Rot. Bonds7

About 2-bromo-N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide

2-bromo-N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 2959851) has the molecular formula C24H26BrN5O2S and a molecular weight of 528.48 g/mol. Its IUPAC name is 2-bromo-N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID2959851
Molecular FormulaC24H26BrN5O2S
Molecular Weight528.48 g/mol
Exact Mass527.10
IUPAC Name2-bromo-N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C24H26BrN5O2S/c1-30-22(28-29-24(30)33-15-21(31)26-17-7-3-2-4-8-17)16-11-13-18(14-12-16)27-23(32)19-9-5-6-10-20(19)25/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,26,31)(H,27,32)
InChIKeyNUPAELWSZADELT-UHFFFAOYSA-N
XLogP5.04
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of 2-bromo-N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide (CID 2959851) is 2-bromo-N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for 2-bromo-N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide is Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is NUPAELWSZADELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN5O2S/c1-30-22(28-29-24(30)33-15-21(31)26-17-7-3-2-4-8-17)16-11-13-18(14-12-16)27-23(32)19-9-5-6-10-20(19)25/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,26,31)(H,27,32).
What are the key properties of 2-bromo-N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
2-bromo-N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 528.48 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 2959851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).