(2-ethyl-1,3-thiazol-5-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone

C14H18N4O3S2 — CID 167870636

IUPAC(2-ethyl-1,3-thiazol-5-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCCc1ncc(C(=O)N2CCS(=O)(=O)CC2c2cnn(C)c2)s1
InChIInChI=1S/C14H18N4O3S2/c1-3-13-15-7-12(22-13)14(19)18-4-5-23(20,21)9-11(18)10-6-16-17(2)8-10/h6-8,11H,3-5,9H2,1-2H3
InChIKeyJQUFNLOHBHXZGI-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.05
Rot. Bonds3

About (2-ethyl-1,3-thiazol-5-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone

(2-ethyl-1,3-thiazol-5-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone (PubChem CID 167870636) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is (2-ethyl-1,3-thiazol-5-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-1,3-thiazol-5-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
PubChem CID167870636
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC Name(2-ethyl-1,3-thiazol-5-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
SMILESCCc1ncc(C(=O)N2CCS(=O)(=O)CC2c2cnn(C)c2)s1
InChIInChI=1S/C14H18N4O3S2/c1-3-13-15-7-12(22-13)14(19)18-4-5-23(20,21)9-11(18)10-6-16-17(2)8-10/h6-8,11H,3-5,9H2,1-2H3
InChIKeyJQUFNLOHBHXZGI-UHFFFAOYSA-N
XLogP1.05
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(2-propyl-1,3-thiazol-5-yl)methanone
CID 129000119
(5-ethylfuran-2-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 128996929
[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-thiophen-3-ylmethanone
CID 129332701
(2-methylfuran-3-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 128996882
1-benzofuran-2-yl-[(3R)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129340686
(3-chloro-5-fluorophenyl)-[(3S)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 129332670
[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(6-methyl-3-pyridinyl)methanone
CID 129335335
N-(furan-3-ylmethyl)-3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 154737989
[(3R)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
CID 129333688
[2-(4-fluorophenyl)cyclopropyl]-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 128991987
(3-fluorophenyl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 136574063
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
CID 154753498

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-5-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The IUPAC name of (2-ethyl-1,3-thiazol-5-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone (CID 167870636) is (2-ethyl-1,3-thiazol-5-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone.
What is the SMILES notation for (2-ethyl-1,3-thiazol-5-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The canonical SMILES for (2-ethyl-1,3-thiazol-5-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone is CCc1ncc(C(=O)N2CCS(=O)(=O)CC2c2cnn(C)c2)s1.
What is the InChIKey of (2-ethyl-1,3-thiazol-5-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
The InChIKey is JQUFNLOHBHXZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S2/c1-3-13-15-7-12(22-13)14(19)18-4-5-23(20,21)9-11(18)10-6-16-17(2)8-10/h6-8,11H,3-5,9H2,1-2H3.
What are the key properties of (2-ethyl-1,3-thiazol-5-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone?
(2-ethyl-1,3-thiazol-5-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone has a molecular weight of 354.46 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-thiazol-5-yl)-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]methanone is sourced from PubChem (CID 167870636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).