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

C20H26BrN5O2S — CID 6495227

IUPAC2-bromo-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1Br)c1nnc(SCC(=O)NC2CCCCC2)n1C
InChIInChI=1S/C20H26BrN5O2S/c1-13(22-19(28)15-10-6-7-11-16(15)21)18-24-25-20(26(18)2)29-12-17(27)23-14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyLHDWVBVSTFGOJM-UHFFFAOYSA-N
MW480.43 g/mol
LogP3.61
Rot. Bonds7

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

2-bromo-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 6495227) has the molecular formula C20H26BrN5O2S and a molecular weight of 480.43 g/mol. Its IUPAC name is 2-bromo-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID6495227
Molecular FormulaC20H26BrN5O2S
Molecular Weight480.43 g/mol
Exact Mass479.10
IUPAC Name2-bromo-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1Br)c1nnc(SCC(=O)NC2CCCCC2)n1C
InChIInChI=1S/C20H26BrN5O2S/c1-13(22-19(28)15-10-6-7-11-16(15)21)18-24-25-20(26(18)2)29-12-17(27)23-14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyLHDWVBVSTFGOJM-UHFFFAOYSA-N
XLogP3.61
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

Triazole 1c
CID 121237836
N-[1-(4-ethyl-5-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2995925
N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
CID 6497721
3-Bromo-N-[2-(3,5-dimethyl-[1,2,4]triazol-1-yl)-propyl]-benzamide
CID 6499836
4-methyl-N-{[4-methyl-5-({2-oxo-2-[(1-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
CID 2946605
N-[1-(4-allyl-5-{[2-(4-bromophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)-3-methylbutyl]-2-thiophenecarboxamide
CID 2958287
2-bromo-N-(1-{4-ethyl-5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
CID 2980023
3-methyl-N-{[4-methyl-5-({2-oxo-2-[(1-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
CID 4316236
N-[1-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6459481
N-[1-(5-Cyclopentylcarbamoylmethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-ethyl]-2-fluoro-benzamide
CID 6495947
4-chloro-N-[1-(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 6497700
N-{[5-{[2-(cyclohexylamino)-2-oxoethyl]sulfanyl}-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide
CID 6500179

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-bromo-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 6495227) is 2-bromo-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is CC(NC(=O)c1ccccc1Br)c1nnc(SCC(=O)NC2CCCCC2)n1C.
What is the InChIKey of 2-bromo-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is LHDWVBVSTFGOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O2S/c1-13(22-19(28)15-10-6-7-11-16(15)21)18-24-25-20(26(18)2)29-12-17(27)23-14-8-4-3-5-9-14/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of 2-bromo-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-bromo-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 480.43 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 6495227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).