1-[(1S,3S)-3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-3-thiophen-3-ylpropan-1-one

C15H19N3O2S2 — CID 99797857

IUPAC1-[(1S,3S)-3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-3-thiophen-3-ylpropan-1-one
SMILESCn1cc([C@H]2C[S@@](=O)CCN2C(=O)CCc2ccsc2)cn1
InChIInChI=1S/C15H19N3O2S2/c1-17-9-13(8-16-17)14-11-22(20)7-5-18(14)15(19)3-2-12-4-6-21-10-12/h4,6,8-10,14H,2-3,5,7,11H2,1H3/t14-,22+/m1/s1
InChIKeyOQLXVETZEQTUJP-PEBXRYMYSA-N
MW337.47 g/mol
LogP1.75
Rot. Bonds4

About 1-[(1S,3S)-3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-3-thiophen-3-ylpropan-1-one

1-[(1S,3S)-3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 99797857) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[(1S,3S)-3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,3S)-3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID99797857
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name1-[(1S,3S)-3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-3-thiophen-3-ylpropan-1-one
SMILESCn1cc([C@H]2C[S@@](=O)CCN2C(=O)CCc2ccsc2)cn1
InChIInChI=1S/C15H19N3O2S2/c1-17-9-13(8-16-17)14-11-22(20)7-5-18(14)15(19)3-2-12-4-6-21-10-12/h4,6,8-10,14H,2-3,5,7,11H2,1H3/t14-,22+/m1/s1
InChIKeyOQLXVETZEQTUJP-PEBXRYMYSA-N
XLogP1.75
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[(1S,3S)-3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-3-thiophen-3-ylpropan-1-one (CID 99797857) is 1-[(1S,3S)-3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[(1S,3S)-3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[(1S,3S)-3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-3-thiophen-3-ylpropan-1-one is Cn1cc([C@H]2C[S@@](=O)CCN2C(=O)CCc2ccsc2)cn1.
What is the InChIKey of 1-[(1S,3S)-3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is OQLXVETZEQTUJP-PEBXRYMYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-17-9-13(8-16-17)14-11-22(20)7-5-18(14)15(19)3-2-12-4-6-21-10-12/h4,6,8-10,14H,2-3,5,7,11H2,1H3/t14-,22+/m1/s1.
What are the key properties of 1-[(1S,3S)-3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-3-thiophen-3-ylpropan-1-one?
1-[(1S,3S)-3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 337.47 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 99797857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).