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

C17H19BrN6O2S2 — CID 6497675

IUPAC2-bromo-N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)NC1=NCCS1
InChIInChI=1S/C17H19BrN6O2S2/c1-2-24-13(9-20-15(26)11-5-3-4-6-12(11)18)22-23-17(24)28-10-14(25)21-16-19-7-8-27-16/h3-6H,2,7-10H2,1H3,(H,20,26)(H,19,21,25)
InChIKeyJVDQUTHNRGJCRM-UHFFFAOYSA-N
MW483.42 g/mol
LogP2.30
Rot. Bonds7

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

2-bromo-N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 6497675) has the molecular formula C17H19BrN6O2S2 and a molecular weight of 483.42 g/mol. Its IUPAC name is 2-bromo-N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID6497675
Molecular FormulaC17H19BrN6O2S2
Molecular Weight483.42 g/mol
Exact Mass482.02
IUPAC Name2-bromo-N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)NC1=NCCS1
InChIInChI=1S/C17H19BrN6O2S2/c1-2-24-13(9-20-15(26)11-5-3-4-6-12(11)18)22-23-17(24)28-10-14(25)21-16-19-7-8-27-16/h3-6H,2,7-10H2,1H3,(H,20,26)(H,19,21,25)
InChIKeyJVDQUTHNRGJCRM-UHFFFAOYSA-N
XLogP2.30
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-bromo-N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 6497675) is 2-bromo-N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-bromo-N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide is CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)NC1=NCCS1.
What is the InChIKey of 2-bromo-N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is JVDQUTHNRGJCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN6O2S2/c1-2-24-13(9-20-15(26)11-5-3-4-6-12(11)18)22-23-17(24)28-10-14(25)21-16-19-7-8-27-16/h3-6H,2,7-10H2,1H3,(H,20,26)(H,19,21,25).
What are the key properties of 2-bromo-N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide?
2-bromo-N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 483.42 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 6497675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).