(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

C22H27N5O4S — CID 46950438

IUPAC(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
SMILESCc1ccc(Cn2nc(C)c(NC(=O)[C@H]3C[C@@H](c4ccco4)NS(=O)(=O)N3C)c2C)cc1
InChIInChI=1S/C22H27N5O4S/c1-14-7-9-17(10-8-14)13-27-16(3)21(15(2)24-27)23-22(28)19-12-18(20-6-5-11-31-20)25-32(29,30)26(19)4/h5-11,18-19,25H,12-13H2,1-4H3,(H,23,28)/t18-,19+/m0/s1
InChIKeyXELMHQAQYPIAKW-RBUKOAKNSA-N
MW457.56 g/mol
LogP2.67
Rot. Bonds5

About (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

(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 (PubChem CID 46950438) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46950438
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name(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
SMILESCc1ccc(Cn2nc(C)c(NC(=O)[C@H]3C[C@@H](c4ccco4)NS(=O)(=O)N3C)c2C)cc1
InChIInChI=1S/C22H27N5O4S/c1-14-7-9-17(10-8-14)13-27-16(3)21(15(2)24-27)23-22(28)19-12-18(20-6-5-11-31-20)25-32(29,30)26(19)4/h5-11,18-19,25H,12-13H2,1-4H3,(H,23,28)/t18-,19+/m0/s1
InChIKeyXELMHQAQYPIAKW-RBUKOAKNSA-N
XLogP2.67
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(3R,5S)-5-(furan-2-yl)-2-methyl-1,1-dioxo-N-(pyridin-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide
CID 16670792
(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-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]cyclopentanecarboxamide
CID 35278959
(2,6-dimethylpiperidin-1-yl)-[(3R,5S)-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone
CID 126468134
azepan-1-yl-[(3R,5S)-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone
CID 16670788
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342962
(5R,7R)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1165911
(5S,7R)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1165961
(1S,6R)-6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7028056
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-phenylpropanamide
CID 19337840
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethylbenzamide
CID 19338051
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(3,5-dimethylphenyl)urea
CID 17374877

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(Cn2nc(C)c(NC(=O)[C@H]3C[C@@H](c4ccco4)NS(=O)(=O)N3C)c2C)cc1.
What is the InChIKey of (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?
The InChIKey is XELMHQAQYPIAKW-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-14-7-9-17(10-8-14)13-27-16(3)21(15(2)24-27)23-22(28)19-12-18(20-6-5-11-31-20)25-32(29,30)26(19)4/h5-11,18-19,25H,12-13H2,1-4H3,(H,23,28)/t18-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.56 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46950438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).