(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

C21H27N7O3S — CID 99888427

IUPAC(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
SMILESCc1ccc(Cn2ccc(NC(=O)[C@@H]3C[C@@H](c4cnn(C)c4C)NS(=O)(=O)N3C)n2)cc1
InChIInChI=1S/C21H27N7O3S/c1-14-5-7-16(8-6-14)13-28-10-9-20(24-28)23-21(29)19-11-18(25-32(30,31)27(19)4)17-12-22-26(3)15(17)2/h5-10,12,18-19,25H,11,13H2,1-4H3,(H,23,24,29)/t18-,19-/m0/s1
InChIKeyOVJQHCMRKIUYCW-OALUTQOASA-N
MW457.56 g/mol
LogP1.50
Rot. Bonds5

About (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

(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 (PubChem CID 99888427) has the molecular formula C21H27N7O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99888427
Molecular FormulaC21H27N7O3S
Molecular Weight457.56 g/mol
Exact Mass457.19
IUPAC Name(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
SMILESCc1ccc(Cn2ccc(NC(=O)[C@@H]3C[C@@H](c4cnn(C)c4C)NS(=O)(=O)N3C)n2)cc1
InChIInChI=1S/C21H27N7O3S/c1-14-5-7-16(8-6-14)13-28-10-9-20(24-28)23-21(29)19-11-18(25-32(30,31)27(19)4)17-12-22-26(3)15(17)2/h5-10,12,18-19,25H,11,13H2,1-4H3,(H,23,24,29)/t18-,19-/m0/s1
InChIKeyOVJQHCMRKIUYCW-OALUTQOASA-N
XLogP1.50
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

N-(5-chloro-2-hydroxyphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 110214144
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
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19284488
5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-(thiophen-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide
CID 110214157
(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
(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
3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 3238232
3-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 4050906
2-hydrazinyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-oxoacetamide
CID 4774828
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzamide
CID 19285133
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(Cn2ccc(NC(=O)[C@@H]3C[C@@H](c4cnn(C)c4C)NS(=O)(=O)N3C)n2)cc1.
What is the InChIKey of (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?
The InChIKey is OVJQHCMRKIUYCW-OALUTQOASA-N. The full InChI is InChI=1S/C21H27N7O3S/c1-14-5-7-16(8-6-14)13-28-10-9-20(24-28)23-21(29)19-11-18(25-32(30,31)27(19)4)17-12-22-26(3)15(17)2/h5-10,12,18-19,25H,11,13H2,1-4H3,(H,23,24,29)/t18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.56 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99888427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).