(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

C18H29N7O3S — CID 95797735

IUPAC(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
SMILESCCCCn1cc(NC(=O)[C@H]2C[C@@H](c3cn(CC)nc3C)NS(=O)(=O)N2C)cn1
InChIInChI=1S/C18H29N7O3S/c1-5-7-8-25-11-14(10-19-25)20-18(26)17-9-16(22-29(27,28)23(17)4)15-12-24(6-2)21-13(15)3/h10-12,16-17,22H,5-9H2,1-4H3,(H,20,26)/t16-,17+/m0/s1
InChIKeyCLPMHLATPHUHPA-DLBZAZTESA-N
MW423.54 g/mol
LogP1.43
Rot. Bonds7

About (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

(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 (PubChem CID 95797735) has the molecular formula C18H29N7O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95797735
Molecular FormulaC18H29N7O3S
Molecular Weight423.54 g/mol
Exact Mass423.21
IUPAC Name(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
SMILESCCCCn1cc(NC(=O)[C@H]2C[C@@H](c3cn(CC)nc3C)NS(=O)(=O)N2C)cn1
InChIInChI=1S/C18H29N7O3S/c1-5-7-8-25-11-14(10-19-25)20-18(26)17-9-16(22-29(27,28)23(17)4)15-12-24(6-2)21-13(15)3/h10-12,16-17,22H,5-9H2,1-4H3,(H,20,26)/t16-,17+/m0/s1
InChIKeyCLPMHLATPHUHPA-DLBZAZTESA-N
XLogP1.43
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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)-5-(4-methoxyphenyl)-2-methyl-1,1-dioxo-N-(1-propylpyrazol-4-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 95849296
(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
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-(3-chloro-2-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 110214170
(3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 95797892
(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
(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
(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317480
N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane
CID 162022195
(3R,5S)-N,N-dicyclohexyl-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 46950455
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 146619377

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCn1cc(NC(=O)[C@H]2C[C@@H](c3cn(CC)nc3C)NS(=O)(=O)N2C)cn1.
What is the InChIKey of (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?
The InChIKey is CLPMHLATPHUHPA-DLBZAZTESA-N. The full InChI is InChI=1S/C18H29N7O3S/c1-5-7-8-25-11-14(10-19-25)20-18(26)17-9-16(22-29(27,28)23(17)4)15-12-24(6-2)21-13(15)3/h10-12,16-17,22H,5-9H2,1-4H3,(H,20,26)/t16-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.54 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95797735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).