(7-chloro-1,3-benzodioxol-5-yl)-[3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]methanone

C16H16ClN3O4S — CID 119035609

IUPAC(7-chloro-1,3-benzodioxol-5-yl)-[3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]methanone
SMILESCn1cc(C2CS(=O)CCN2C(=O)c2cc(Cl)c3c(c2)OCO3)cn1
InChIInChI=1S/C16H16ClN3O4S/c1-19-7-11(6-18-19)13-8-25(22)3-2-20(13)16(21)10-4-12(17)15-14(5-10)23-9-24-15/h4-7,13H,2-3,8-9H2,1H3
InChIKeyOXJFKCLQPWKGKV-UHFFFAOYSA-N
MW381.84 g/mol
LogP1.75
Rot. Bonds2

About (7-chloro-1,3-benzodioxol-5-yl)-[3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]methanone

(7-chloro-1,3-benzodioxol-5-yl)-[3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]methanone (PubChem CID 119035609) has the molecular formula C16H16ClN3O4S and a molecular weight of 381.84 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)-[3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]methanone.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)-[3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]methanone
PubChem CID119035609
Molecular FormulaC16H16ClN3O4S
Molecular Weight381.84 g/mol
Exact Mass381.06
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)-[3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]methanone
SMILESCn1cc(C2CS(=O)CCN2C(=O)c2cc(Cl)c3c(c2)OCO3)cn1
InChIInChI=1S/C16H16ClN3O4S/c1-19-7-11(6-18-19)13-8-25(22)3-2-20(13)16(21)10-4-12(17)15-14(5-10)23-9-24-15/h4-7,13H,2-3,8-9H2,1H3
InChIKeyOXJFKCLQPWKGKV-UHFFFAOYSA-N
XLogP1.75
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-[3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]methanone?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)-[3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]methanone (CID 119035609) is (7-chloro-1,3-benzodioxol-5-yl)-[3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]methanone.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)-[3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]methanone?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)-[3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]methanone is Cn1cc(C2CS(=O)CCN2C(=O)c2cc(Cl)c3c(c2)OCO3)cn1.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)-[3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]methanone?
The InChIKey is OXJFKCLQPWKGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4S/c1-19-7-11(6-18-19)13-8-25(22)3-2-20(13)16(21)10-4-12(17)15-14(5-10)23-9-24-15/h4-7,13H,2-3,8-9H2,1H3.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)-[3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]methanone?
(7-chloro-1,3-benzodioxol-5-yl)-[3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]methanone has a molecular weight of 381.84 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)-[3-(1-methylpyrazol-4-yl)-1-oxo-1,4-thiazinan-4-yl]methanone is sourced from PubChem (CID 119035609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).