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

C19H20FN7O2S2 — CID 6497676

IUPACN-[1-[5-[2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
SMILESCC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2nnc(C3CC3)s2)n1C
InChIInChI=1S/C19H20FN7O2S2/c1-10(21-16(29)12-5-3-4-6-13(12)20)15-23-26-19(27(15)2)30-9-14(28)22-18-25-24-17(31-18)11-7-8-11/h3-6,10-11H,7-9H2,1-2H3,(H,21,29)(H,22,25,28)
InChIKeyPCOBBKVRPXTPMO-UHFFFAOYSA-N
MW461.55 g/mol
LogP2.90
Rot. Bonds8

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

N-[1-[5-[2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (PubChem CID 6497676) has the molecular formula C19H20FN7O2S2 and a molecular weight of 461.55 g/mol. Its IUPAC name is N-[1-[5-[2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[5-[2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
PubChem CID6497676
Molecular FormulaC19H20FN7O2S2
Molecular Weight461.55 g/mol
Exact Mass461.11
IUPAC NameN-[1-[5-[2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
SMILESCC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2nnc(C3CC3)s2)n1C
InChIInChI=1S/C19H20FN7O2S2/c1-10(21-16(29)12-5-3-4-6-13(12)20)15-23-26-19(27(15)2)30-9-14(28)22-18-25-24-17(31-18)11-7-8-11/h3-6,10-11H,7-9H2,1-2H3,(H,21,29)(H,22,25,28)
InChIKeyPCOBBKVRPXTPMO-UHFFFAOYSA-N
XLogP2.90
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[1-[5-[2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (CID 6497676) is N-[1-[5-[2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[5-[2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[5-[2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2nnc(C3CC3)s2)n1C.
What is the InChIKey of N-[1-[5-[2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The InChIKey is PCOBBKVRPXTPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O2S2/c1-10(21-16(29)12-5-3-4-6-13(12)20)15-23-26-19(27(15)2)30-9-14(28)22-18-25-24-17(31-18)11-7-8-11/h3-6,10-11H,7-9H2,1-2H3,(H,21,29)(H,22,25,28).
What are the key properties of N-[1-[5-[2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
N-[1-[5-[2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide has a molecular weight of 461.55 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 6497676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).