(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

C18H23N5O5S — CID 95797881

IUPAC(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
SMILESCc1nn(C)cc1[C@H]1C[C@H](C(=O)NCc2ccc3c(c2)OCO3)N(C)S(=O)(=O)N1
InChIInChI=1S/C18H23N5O5S/c1-11-13(9-22(2)20-11)14-7-15(23(3)29(25,26)21-14)18(24)19-8-12-4-5-16-17(6-12)28-10-27-16/h4-6,9,14-15,21H,7-8,10H2,1-3H3,(H,19,24)/t14-,15-/m1/s1
InChIKeyBHRVJOVYYRUYDD-HUUCEWRRSA-N
MW421.48 g/mol
LogP0.35
Rot. Bonds4

About (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

(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 (PubChem CID 95797881) has the molecular formula C18H23N5O5S and a molecular weight of 421.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95797881
Molecular FormulaC18H23N5O5S
Molecular Weight421.48 g/mol
Exact Mass421.14
IUPAC Name(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
SMILESCc1nn(C)cc1[C@H]1C[C@H](C(=O)NCc2ccc3c(c2)OCO3)N(C)S(=O)(=O)N1
InChIInChI=1S/C18H23N5O5S/c1-11-13(9-22(2)20-11)14-7-15(23(3)29(25,26)21-14)18(24)19-8-12-4-5-16-17(6-12)28-10-27-16/h4-6,9,14-15,21H,7-8,10H2,1-3H3,(H,19,24)/t14-,15-/m1/s1
InChIKeyBHRVJOVYYRUYDD-HUUCEWRRSA-N
XLogP0.35
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 95797822
N-(1,3-benzodioxol-5-ylmethyl)-5-(1-methylpyrrol-2-yl)pyrazolidine-3-carboxamide
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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
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn(C)cc1[C@H]1C[C@H](C(=O)NCc2ccc3c(c2)OCO3)N(C)S(=O)(=O)N1.
What is the InChIKey of (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?
The InChIKey is BHRVJOVYYRUYDD-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H23N5O5S/c1-11-13(9-22(2)20-11)14-7-15(23(3)29(25,26)21-14)18(24)19-8-12-4-5-16-17(6-12)28-10-27-16/h4-6,9,14-15,21H,7-8,10H2,1-3H3,(H,19,24)/t14-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.48 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95797881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).