(3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C14H20N6O4S — CID 95797822

IUPAC(3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2C[C@@H](c3cn(C)nc3C)NS(=O)(=O)N2C)no1
InChIInChI=1S/C14H20N6O4S/c1-8-5-13(17-24-8)15-14(21)12-6-11(18-25(22,23)20(12)4)10-7-19(3)16-9(10)2/h5,7,11-12,18H,6H2,1-4H3,(H,15,17,21)/t11-,12-/m0/s1
InChIKeyCDAXJABSJAOKQF-RYUDHWBXSA-N
MW368.42 g/mol
LogP0.24
Rot. Bonds3

About (3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

(3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 95797822) has the molecular formula C14H20N6O4S and a molecular weight of 368.42 g/mol. Its IUPAC name is (3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID95797822
Molecular FormulaC14H20N6O4S
Molecular Weight368.42 g/mol
Exact Mass368.13
IUPAC Name(3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCc1cc(NC(=O)[C@@H]2C[C@@H](c3cn(C)nc3C)NS(=O)(=O)N2C)no1
InChIInChI=1S/C14H20N6O4S/c1-8-5-13(17-24-8)15-14(21)12-6-11(18-25(22,23)20(12)4)10-7-19(3)16-9(10)2/h5,7,11-12,18H,6H2,1-4H3,(H,15,17,21)/t11-,12-/m0/s1
InChIKeyCDAXJABSJAOKQF-RYUDHWBXSA-N
XLogP0.24
TPSA122.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-pyridin-3-yl-1,2,6-thiadiazinane-3-carboxamide
CID 95797818
(3R,5R)-N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 95797881
3,4-dihydro-1H-isoquinolin-2-yl-[5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone
CID 110214206
N-(3-chloro-4-fluorophenyl)-5-[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135318405
1-methyl-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 110693557
(3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 99888427
N-(5-methyl-1,2-oxazol-3-yl)oxane-4-carboxamide
CID 110690048
N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 159810763
cis-(1R,2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylcyclopropane-1-carboxamide
CID 2166198
(3R,5S)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 46950438
1-acetyl-N-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2-carboxamide
CID 74170916
5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
CID 95799158

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 95797822) is (3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is Cc1cc(NC(=O)[C@@H]2C[C@@H](c3cn(C)nc3C)NS(=O)(=O)N2C)no1.
What is the InChIKey of (3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is CDAXJABSJAOKQF-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20N6O4S/c1-8-5-13(17-24-8)15-14(21)12-6-11(18-25(22,23)20(12)4)10-7-19(3)16-9(10)2/h5,7,11-12,18H,6H2,1-4H3,(H,15,17,21)/t11-,12-/m0/s1.
What are the key properties of (3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
(3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 368.42 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 95797822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).