[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone

C14H23N3O2S — CID 97053327

IUPAC[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CC[S@@](=O)C(C)(C)C2)n[nH]1
InChIInChI=1S/C14H23N3O2S/c1-10(2)7-11-8-12(16-15-11)13(18)17-5-6-20(19)14(3,4)9-17/h8,10H,5-7,9H2,1-4H3,(H,15,16)/t20-/m1/s1
InChIKeyUCQJBEANNHQLPT-HXUWFJFHSA-N
MW297.42 g/mol
LogP1.59
Rot. Bonds3

About [(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone

[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone (PubChem CID 97053327) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is [(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
PubChem CID97053327
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CC[S@@](=O)C(C)(C)C2)n[nH]1
InChIInChI=1S/C14H23N3O2S/c1-10(2)7-11-8-12(16-15-11)13(18)17-5-6-20(19)14(3,4)9-17/h8,10H,5-7,9H2,1-4H3,(H,15,16)/t20-/m1/s1
InChIKeyUCQJBEANNHQLPT-HXUWFJFHSA-N
XLogP1.59
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone (CID 97053327) is [(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone is CC(C)Cc1cc(C(=O)N2CC[S@@](=O)C(C)(C)C2)n[nH]1.
What is the InChIKey of [(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is UCQJBEANNHQLPT-HXUWFJFHSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-10(2)7-11-8-12(16-15-11)13(18)17-5-6-20(19)14(3,4)9-17/h8,10H,5-7,9H2,1-4H3,(H,15,16)/t20-/m1/s1.
What are the key properties of [(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone?
[(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 297.42 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 97053327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).