N-(4-fluorophenyl)-2-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide

C17H17FN4O2S2 — CID 20961961

IUPACN-(4-fluorophenyl)-2-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
SMILESCCCc1nn2c(=O)cc(CSCC(=O)Nc3ccc(F)cc3)nc2s1
InChIInChI=1S/C17H17FN4O2S2/c1-2-3-15-21-22-16(24)8-13(20-17(22)26-15)9-25-10-14(23)19-12-6-4-11(18)5-7-12/h4-8H,2-3,9-10H2,1H3,(H,19,23)
InChIKeyPMDGUHATLQCWGW-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.11
Rot. Bonds7

About N-(4-fluorophenyl)-2-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide

N-(4-fluorophenyl)-2-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide (PubChem CID 20961961) has the molecular formula C17H17FN4O2S2 and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
PubChem CID20961961
Molecular FormulaC17H17FN4O2S2
Molecular Weight392.48 g/mol
Exact Mass392.08
IUPAC NameN-(4-fluorophenyl)-2-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
SMILESCCCc1nn2c(=O)cc(CSCC(=O)Nc3ccc(F)cc3)nc2s1
InChIInChI=1S/C17H17FN4O2S2/c1-2-3-15-21-22-16(24)8-13(20-17(22)26-15)9-25-10-14(23)19-12-6-4-11(18)5-7-12/h4-8H,2-3,9-10H2,1H3,(H,19,23)
InChIKeyPMDGUHATLQCWGW-UHFFFAOYSA-N
XLogP3.11
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-Butylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155145
2-Butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3403301
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[(6-oxo-4-propyl-1,6-dihydro-2-pyrimidinyl)thio]acetamide
CID 135532255
3-(4-fluorophenyl)-2-(methylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756752
2-(ethylthio)-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 756753
2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 3236056
3-(4-fluorophenyl)-2-(isopropylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 3238661
2-((3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(4-fluorophenyl)acetamide
CID 3239552
N-(2,4-difluorophenyl)-2-((3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 3242574
N-(2-Fluorophenyl)-2-[({2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl)sulfanyl]acetamide
CID 20961812
2-[({2-Cyclopropyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 20961874
N-(4-Fluorophenyl)-2-[({5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl)sulfanyl]acetamide
CID 20961888

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide (CID 20961961) is N-(4-fluorophenyl)-2-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide is CCCc1nn2c(=O)cc(CSCC(=O)Nc3ccc(F)cc3)nc2s1.
What is the InChIKey of N-(4-fluorophenyl)-2-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
The InChIKey is PMDGUHATLQCWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S2/c1-2-3-15-21-22-16(24)8-13(20-17(22)26-15)9-25-10-14(23)19-12-6-4-11(18)5-7-12/h4-8H,2-3,9-10H2,1H3,(H,19,23).
What are the key properties of N-(4-fluorophenyl)-2-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide?
N-(4-fluorophenyl)-2-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide has a molecular weight of 392.48 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 20961961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).