4-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

C15H19N5O3S — CID 137030355

IUPAC4-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESCCc1nnsc1C(=O)N1CCOC[C@H](Cc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C15H19N5O3S/c1-2-12-14(24-19-18-12)15(22)20-3-4-23-8-10(7-20)5-11-6-13(21)17-9-16-11/h6,9-10H,2-5,7-8H2,1H3,(H,16,17,21)/t10-/m1/s1
InChIKeyFQBMICBRIJWVPP-SNVBAGLBSA-N
MW349.42 g/mol
LogP0.52
Rot. Bonds4

About 4-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

4-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 137030355) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 4-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
PubChem CID137030355
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name4-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESCCc1nnsc1C(=O)N1CCOC[C@H](Cc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C15H19N5O3S/c1-2-12-14(24-19-18-12)15(22)20-3-4-23-8-10(7-20)5-11-6-13(21)17-9-16-11/h6,9-10H,2-5,7-8H2,1H3,(H,16,17,21)/t10-/m1/s1
InChIKeyFQBMICBRIJWVPP-SNVBAGLBSA-N
XLogP0.52
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 136844179
4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137149661
4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137090613
4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 136793077
4-[[(6R)-4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137168521
4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137030359
4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137032303
4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137131703
4-[[(6S)-4-[(4-hydroxyoxan-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137166609
4-[[(6R)-4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137090576
4-[[4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 136844174
4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137037830

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (CID 137030355) is 4-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is CCc1nnsc1C(=O)N1CCOC[C@H](Cc2cc(=O)[nH]cn2)C1.
What is the InChIKey of 4-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is FQBMICBRIJWVPP-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-2-12-14(24-19-18-12)15(22)20-3-4-23-8-10(7-20)5-11-6-13(21)17-9-16-11/h6,9-10H,2-5,7-8H2,1H3,(H,16,17,21)/t10-/m1/s1.
What are the key properties of 4-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
4-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 349.42 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137030355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).