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

C17H19FN6O2S2 — CID 6497677

IUPACN-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
SMILESCC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)NC2=NCCS2)n1C
InChIInChI=1S/C17H19FN6O2S2/c1-10(20-15(26)11-5-3-4-6-12(11)18)14-22-23-17(24(14)2)28-9-13(25)21-16-19-7-8-27-16/h3-6,10H,7-9H2,1-2H3,(H,20,26)(H,19,21,25)
InChIKeyJVSYENMHEHZTEO-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.76
Rot. Bonds6

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

N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (PubChem CID 6497677) has the molecular formula C17H19FN6O2S2 and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
PubChem CID6497677
Molecular FormulaC17H19FN6O2S2
Molecular Weight422.51 g/mol
Exact Mass422.10
IUPAC NameN-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
SMILESCC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)NC2=NCCS2)n1C
InChIInChI=1S/C17H19FN6O2S2/c1-10(20-15(26)11-5-3-4-6-12(11)18)14-22-23-17(24(14)2)28-9-13(25)21-16-19-7-8-27-16/h3-6,10H,7-9H2,1-2H3,(H,20,26)(H,19,21,25)
InChIKeyJVSYENMHEHZTEO-UHFFFAOYSA-N
XLogP1.76
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (CID 6497677) is N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)NC2=NCCS2)n1C.
What is the InChIKey of N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The InChIKey is JVSYENMHEHZTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O2S2/c1-10(20-15(26)11-5-3-4-6-12(11)18)14-22-23-17(24(14)2)28-9-13(25)21-16-19-7-8-27-16/h3-6,10H,7-9H2,1-2H3,(H,20,26)(H,19,21,25).
What are the key properties of N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide has a molecular weight of 422.51 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 6497677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).