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

C17H18FN7O2S2 — CID 6500884

IUPAC2-fluoro-N-[[4-methyl-5-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1nnc(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccccc3F)n2C)s1
InChIInChI=1S/C17H18FN7O2S2/c1-9(14(26)20-16-23-21-10(2)29-16)28-17-24-22-13(25(17)3)8-19-15(27)11-6-4-5-7-12(11)18/h4-7,9H,8H2,1-3H3,(H,19,27)(H,20,23,26)
InChIKeyVQVXTVWQWZFDLZ-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.16
Rot. Bonds7

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

2-fluoro-N-[[4-methyl-5-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 6500884) has the molecular formula C17H18FN7O2S2 and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-fluoro-N-[[4-methyl-5-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-methyl-5-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID6500884
Molecular FormulaC17H18FN7O2S2
Molecular Weight435.51 g/mol
Exact Mass435.09
IUPAC Name2-fluoro-N-[[4-methyl-5-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1nnc(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccccc3F)n2C)s1
InChIInChI=1S/C17H18FN7O2S2/c1-9(14(26)20-16-23-21-10(2)29-16)28-17-24-22-13(25(17)3)8-19-15(27)11-6-4-5-7-12(11)18/h4-7,9H,8H2,1-3H3,(H,19,27)(H,20,23,26)
InChIKeyVQVXTVWQWZFDLZ-UHFFFAOYSA-N
XLogP2.16
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-methyl-5-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-[[4-methyl-5-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 6500884) is 2-fluoro-N-[[4-methyl-5-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[4-methyl-5-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[4-methyl-5-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is Cc1nnc(NC(=O)C(C)Sc2nnc(CNC(=O)c3ccccc3F)n2C)s1.
What is the InChIKey of 2-fluoro-N-[[4-methyl-5-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is VQVXTVWQWZFDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN7O2S2/c1-9(14(26)20-16-23-21-10(2)29-16)28-17-24-22-13(25(17)3)8-19-15(27)11-6-4-5-7-12(11)18/h4-7,9H,8H2,1-3H3,(H,19,27)(H,20,23,26).
What are the key properties of 2-fluoro-N-[[4-methyl-5-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
2-fluoro-N-[[4-methyl-5-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 435.51 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[4-methyl-5-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 6500884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).