N-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C13H15FN4OS2 — CID 2501872

IUPACN-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C13H15FN4OS2/c1-8(2)15-12-17-18-13(21-12)20-7-11(19)16-10-5-3-9(14)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,17)(H,16,19)
InChIKeyYYPTVCDOZJHTKO-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.23
Rot. Bonds6

About N-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2501872) has the molecular formula C13H15FN4OS2 and a molecular weight of 326.42 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2501872
Molecular FormulaC13H15FN4OS2
Molecular Weight326.42 g/mol
Exact Mass326.07
IUPAC NameN-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C13H15FN4OS2/c1-8(2)15-12-17-18-13(21-12)20-7-11(19)16-10-5-3-9(14)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,17)(H,16,19)
InChIKeyYYPTVCDOZJHTKO-UHFFFAOYSA-N
XLogP3.23
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2501872) is N-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(C)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is YYPTVCDOZJHTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4OS2/c1-8(2)15-12-17-18-13(21-12)20-7-11(19)16-10-5-3-9(14)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,17)(H,16,19).
What are the key properties of N-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 326.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2501872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).