2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide

C16H13F3N4O2S2 — CID 135438647

IUPAC2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)n1
InChIInChI=1S/C16H13F3N4O2S2/c1-2-3-7-4-10(24)21-15(20-7)26-6-11(25)22-16-23-14-9(27-16)5-8(17)12(18)13(14)19/h4-5H,2-3,6H2,1H3,(H,20,21,24)(H,22,23,25)
InChIKeyAOFXQKSWBJNXNT-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.48
Rot. Bonds6

About 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide

2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 135438647) has the molecular formula C16H13F3N4O2S2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide
PubChem CID135438647
Molecular FormulaC16H13F3N4O2S2
Molecular Weight414.43 g/mol
Exact Mass414.04
IUPAC Name2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)n1
InChIInChI=1S/C16H13F3N4O2S2/c1-2-3-7-4-10(24)21-15(20-7)26-6-11(25)22-16-23-14-9(27-16)5-8(17)12(18)13(14)19/h4-5H,2-3,6H2,1H3,(H,20,21,24)(H,22,23,25)
InChIKeyAOFXQKSWBJNXNT-UHFFFAOYSA-N
XLogP3.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136685221
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135413056
ethyl 2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 135474967
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[6-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
CID 135795858
2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 135849307
N-(3,5-dimethylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408430
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686732
N-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408881
ethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 135444879
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 135423612
N-(4-bromophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135416684
diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 135486505

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide (CID 135438647) is 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide is CCCc1cc(=O)[nH]c(SCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)n1.
What is the InChIKey of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is AOFXQKSWBJNXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2S2/c1-2-3-7-4-10(24)21-15(20-7)26-6-11(25)22-16-23-14-9(27-16)5-8(17)12(18)13(14)19/h4-5H,2-3,6H2,1H3,(H,20,21,24)(H,22,23,25).
What are the key properties of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide?
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 414.43 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 135438647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).