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

C17H22ClN5O3S — CID 110214170

IUPACN-(3-chloro-2-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCc1nn(C)cc1C1CC(C(=O)Nc2cccc(Cl)c2C)N(C)S(=O)(=O)N1
InChIInChI=1S/C17H22ClN5O3S/c1-10-13(18)6-5-7-14(10)19-17(24)16-8-15(21-27(25,26)23(16)4)12-9-22(3)20-11(12)2/h5-7,9,15-16,21H,8H2,1-4H3,(H,19,24)
InChIKeyIMIRWDPEQYOQLR-UHFFFAOYSA-N
MW411.92 g/mol
LogP1.91
Rot. Bonds3

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

N-(3-chloro-2-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 110214170) has the molecular formula C17H22ClN5O3S and a molecular weight of 411.92 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID110214170
Molecular FormulaC17H22ClN5O3S
Molecular Weight411.92 g/mol
Exact Mass411.11
IUPAC NameN-(3-chloro-2-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCc1nn(C)cc1C1CC(C(=O)Nc2cccc(Cl)c2C)N(C)S(=O)(=O)N1
InChIInChI=1S/C17H22ClN5O3S/c1-10-13(18)6-5-7-14(10)19-17(24)16-8-15(21-27(25,26)23(16)4)12-9-22(3)20-11(12)2/h5-7,9,15-16,21H,8H2,1-4H3,(H,19,24)
InChIKeyIMIRWDPEQYOQLR-UHFFFAOYSA-N
XLogP1.91
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-2-methylphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 110214145
(3S,5R)-N-(5-chloro-2-hydroxyphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 95797797
N-(2,4-difluorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 110214181
(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
(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
5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 75260118
(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
N-(5-chloro-2-hydroxyphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 110214144
(3S,5R)-N-tert-butyl-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 95797711
(3R,5S)-N-(1-butylpyrazol-4-yl)-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 95797735

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 110214170) is N-(3-chloro-2-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is Cc1nn(C)cc1C1CC(C(=O)Nc2cccc(Cl)c2C)N(C)S(=O)(=O)N1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is IMIRWDPEQYOQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O3S/c1-10-13(18)6-5-7-14(10)19-17(24)16-8-15(21-27(25,26)23(16)4)12-9-22(3)20-11(12)2/h5-7,9,15-16,21H,8H2,1-4H3,(H,19,24).
What are the key properties of N-(3-chloro-2-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
N-(3-chloro-2-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 411.92 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 110214170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).