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

C22H37N5O3S — CID 46950455

IUPAC(3R,5S)-N,N-dicyclohexyl-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCc1nn(C)cc1[C@@H]1C[C@H](C(=O)N(C2CCCCC2)C2CCCCC2)N(C)S(=O)(=O)N1
InChIInChI=1S/C22H37N5O3S/c1-16-19(15-25(2)23-16)20-14-21(26(3)31(29,30)24-20)22(28)27(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h15,17-18,20-21,24H,4-14H2,1-3H3/t20-,21+/m0/s1
InChIKeyGOZNFZDZAQSTHB-LEWJYISDSA-N
MW451.64 g/mol
LogP2.80
Rot. Bonds4

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

(3R,5S)-N,N-dicyclohexyl-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 46950455) has the molecular formula C22H37N5O3S and a molecular weight of 451.64 g/mol. Its IUPAC name is (3R,5S)-N,N-dicyclohexyl-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N,N-dicyclohexyl-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID46950455
Molecular FormulaC22H37N5O3S
Molecular Weight451.64 g/mol
Exact Mass451.26
IUPAC Name(3R,5S)-N,N-dicyclohexyl-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCc1nn(C)cc1[C@@H]1C[C@H](C(=O)N(C2CCCCC2)C2CCCCC2)N(C)S(=O)(=O)N1
InChIInChI=1S/C22H37N5O3S/c1-16-19(15-25(2)23-16)20-14-21(26(3)31(29,30)24-20)22(28)27(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h15,17-18,20-21,24H,4-14H2,1-3H3/t20-,21+/m0/s1
InChIKeyGOZNFZDZAQSTHB-LEWJYISDSA-N
XLogP2.80
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-N-(1-methoxypropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 110214207
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
(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
N-(3-chloro-2-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 110214170
N-(2,4-difluorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 110214181
(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
(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
5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-(pyridin-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide
CID 110214210
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
(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 (3R,5S)-N,N-dicyclohexyl-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3R,5S)-N,N-dicyclohexyl-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 46950455) is (3R,5S)-N,N-dicyclohexyl-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3R,5S)-N,N-dicyclohexyl-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3R,5S)-N,N-dicyclohexyl-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is Cc1nn(C)cc1[C@@H]1C[C@H](C(=O)N(C2CCCCC2)C2CCCCC2)N(C)S(=O)(=O)N1.
What is the InChIKey of (3R,5S)-N,N-dicyclohexyl-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is GOZNFZDZAQSTHB-LEWJYISDSA-N. The full InChI is InChI=1S/C22H37N5O3S/c1-16-19(15-25(2)23-16)20-14-21(26(3)31(29,30)24-20)22(28)27(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h15,17-18,20-21,24H,4-14H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of (3R,5S)-N,N-dicyclohexyl-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
(3R,5S)-N,N-dicyclohexyl-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 451.64 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N,N-dicyclohexyl-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 46950455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).