2-bromo-N-[1-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C17H18BrN7O2S2 — CID 6497664

IUPAC2-bromo-N-[1-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)Nc2nncs2)nnc1C(C)NC(=O)c1ccccc1Br
InChIInChI=1S/C17H18BrN7O2S2/c1-3-25-14(10(2)20-15(27)11-6-4-5-7-12(11)18)22-24-17(25)28-8-13(26)21-16-23-19-9-29-16/h4-7,9-10H,3,8H2,1-2H3,(H,20,27)(H,21,23,26)
InChIKeyDOMZOWJDIVVQNX-UHFFFAOYSA-N
MW496.42 g/mol
LogP3.13
Rot. Bonds8

About 2-bromo-N-[1-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

2-bromo-N-[1-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 6497664) has the molecular formula C17H18BrN7O2S2 and a molecular weight of 496.42 g/mol. Its IUPAC name is 2-bromo-N-[1-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID6497664
Molecular FormulaC17H18BrN7O2S2
Molecular Weight496.42 g/mol
Exact Mass495.01
IUPAC Name2-bromo-N-[1-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)Nc2nncs2)nnc1C(C)NC(=O)c1ccccc1Br
InChIInChI=1S/C17H18BrN7O2S2/c1-3-25-14(10(2)20-15(27)11-6-4-5-7-12(11)18)22-24-17(25)28-8-13(26)21-16-23-19-9-29-16/h4-7,9-10H,3,8H2,1-2H3,(H,20,27)(H,21,23,26)
InChIKeyDOMZOWJDIVVQNX-UHFFFAOYSA-N
XLogP3.13
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-bromo-N-[1-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide with MolForge

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Related Compounds

2-fluoro-N-{2-[4-methyl-5-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 3164643
N-[1-(4-allyl-5-{[2-(4-bromophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)-3-methylbutyl]-2-thiophenecarboxamide
CID 2958287
N-{1-[5-({2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-2-fluorobenzamide
CID 6497676
N-[1-(5-{[2-(cyclopentylamino)-2-oxoethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide
CID 2958361
2-bromo-N-[1-(5-{[2-(cyclohexylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 6495227
N-{1-[5-({2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 6495245
N-{1-[4-ethyl-5-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 6495254
N-{[4-ethyl-5-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide
CID 6495273
3-methyl-N-[(4-methyl-5-{[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 6497720
2-fluoro-N-{[4-methyl-5-({1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
CID 6500884
3-methyl-N-{[4-methyl-5-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
CID 3164657
N-{1-[4-ethyl-5-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-fluorobenzamide
CID 6495181

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-bromo-N-[1-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 6497664) is 2-bromo-N-[1-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCC(=O)Nc2nncs2)nnc1C(C)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[1-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is DOMZOWJDIVVQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN7O2S2/c1-3-25-14(10(2)20-15(27)11-6-4-5-7-12(11)18)22-24-17(25)28-8-13(26)21-16-23-19-9-29-16/h4-7,9-10H,3,8H2,1-2H3,(H,20,27)(H,21,23,26).
What are the key properties of 2-bromo-N-[1-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-bromo-N-[1-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 496.42 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[4-ethyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 6497664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).