2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one

C15H24ClN3O2S — CID 3846982

IUPAC2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one
SMILESCc1nn(C)c(Cl)c1C1SCCC(=O)N1CCCOC(C)C
InChIInChI=1S/C15H24ClN3O2S/c1-10(2)21-8-5-7-19-12(20)6-9-22-15(19)13-11(3)17-18(4)14(13)16/h10,15H,5-9H2,1-4H3
InChIKeyYCZOHEQEYGBSGJ-UHFFFAOYSA-N
MW345.90 g/mol
LogP3.16
Rot. Bonds6

About 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one (PubChem CID 3846982) has the molecular formula C15H24ClN3O2S and a molecular weight of 345.90 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one
PubChem CID3846982
Molecular FormulaC15H24ClN3O2S
Molecular Weight345.90 g/mol
Exact Mass345.13
IUPAC Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one
SMILESCc1nn(C)c(Cl)c1C1SCCC(=O)N1CCCOC(C)C
InChIInChI=1S/C15H24ClN3O2S/c1-10(2)21-8-5-7-19-12(20)6-9-22-15(19)13-11(3)17-18(4)14(13)16/h10,15H,5-9H2,1-4H3
InChIKeyYCZOHEQEYGBSGJ-UHFFFAOYSA-N
XLogP3.16
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one?
The IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one (CID 3846982) is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one.
What is the SMILES notation for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one?
The canonical SMILES for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one is Cc1nn(C)c(Cl)c1C1SCCC(=O)N1CCCOC(C)C.
What is the InChIKey of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one?
The InChIKey is YCZOHEQEYGBSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O2S/c1-10(2)21-8-5-7-19-12(20)6-9-22-15(19)13-11(3)17-18(4)14(13)16/h10,15H,5-9H2,1-4H3.
What are the key properties of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one?
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one has a molecular weight of 345.90 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-(3-propan-2-yloxypropyl)-1,3-thiazinan-4-one is sourced from PubChem (CID 3846982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).