2-fluoro-N-[2-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C17H18FN7O2S2 — CID 3164643

IUPAC2-fluoro-N-[2-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1nnc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2C)s1
InChIInChI=1S/C17H18FN7O2S2/c1-10-21-23-16(29-10)20-14(26)9-28-17-24-22-13(25(17)2)7-8-19-15(27)11-5-3-4-6-12(11)18/h3-6H,7-9H2,1-2H3,(H,19,27)(H,20,23,26)
InChIKeyQICIPULLMYHCCW-UHFFFAOYSA-N
MW435.51 g/mol
LogP1.82
Rot. Bonds8

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

2-fluoro-N-[2-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 3164643) has the molecular formula C17H18FN7O2S2 and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-fluoro-N-[2-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID3164643
Molecular FormulaC17H18FN7O2S2
Molecular Weight435.51 g/mol
Exact Mass435.09
IUPAC Name2-fluoro-N-[2-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1nnc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2C)s1
InChIInChI=1S/C17H18FN7O2S2/c1-10-21-23-16(29-10)20-14(26)9-28-17-24-22-13(25(17)2)7-8-19-15(27)11-5-3-4-6-12(11)18/h3-6H,7-9H2,1-2H3,(H,19,27)(H,20,23,26)
InChIKeyQICIPULLMYHCCW-UHFFFAOYSA-N
XLogP1.82
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 3164643) is 2-fluoro-N-[2-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1nnc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2C)s1.
What is the InChIKey of 2-fluoro-N-[2-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is QICIPULLMYHCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN7O2S2/c1-10-21-23-16(29-10)20-14(26)9-28-17-24-22-13(25(17)2)7-8-19-15(27)11-5-3-4-6-12(11)18/h3-6H,7-9H2,1-2H3,(H,19,27)(H,20,23,26).
What are the key properties of 2-fluoro-N-[2-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-fluoro-N-[2-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 435.51 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[4-methyl-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 3164643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).