N-[2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

C21H24BrN5O2S2 — CID 2958697

IUPACN-[2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESCCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br
InChIInChI=1S/C21H24BrN5O2S2/c1-4-27-18(7-8-23-20(29)17-6-5-9-30-17)25-26-21(27)31-12-19(28)24-16-11-14(3)13(2)10-15(16)22/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyPNZBRJLFTDHUGE-UHFFFAOYSA-N
MW522.49 g/mol
LogP4.44
Rot. Bonds9

About N-[2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

N-[2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (PubChem CID 2958697) has the molecular formula C21H24BrN5O2S2 and a molecular weight of 522.49 g/mol. Its IUPAC name is N-[2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
PubChem CID2958697
Molecular FormulaC21H24BrN5O2S2
Molecular Weight522.49 g/mol
Exact Mass521.06
IUPAC NameN-[2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESCCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br
InChIInChI=1S/C21H24BrN5O2S2/c1-4-27-18(7-8-23-20(29)17-6-5-9-30-17)25-26-21(27)31-12-19(28)24-16-11-14(3)13(2)10-15(16)22/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyPNZBRJLFTDHUGE-UHFFFAOYSA-N
XLogP4.44
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 126357896
2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126347730
N-[[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 126139723
N-[2-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3880300
N-[2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 4024055
3,4-dichloro-N-[2-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3894381
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 40998930
N-[1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 2943274
3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3630537
3,4-dichloro-N-[2-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4235217
2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1021615
N-[2-[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3351916

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (CID 2958697) is N-[2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br.
What is the InChIKey of N-[2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is PNZBRJLFTDHUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O2S2/c1-4-27-18(7-8-23-20(29)17-6-5-9-30-17)25-26-21(27)31-12-19(28)24-16-11-14(3)13(2)10-15(16)22/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,23,29)(H,24,28).
What are the key properties of N-[2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
N-[2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 522.49 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 2958697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).