(3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C17H27N3O6S — CID 16670758

IUPAC(3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCOc1ccc([C@@H]2C[C@H](C(=O)NC(C)(C)CO)N(C)S(=O)(=O)N2)cc1OC
InChIInChI=1S/C17H27N3O6S/c1-17(2,10-21)18-16(22)13-9-12(19-27(23,24)20(13)3)11-6-7-14(25-4)15(8-11)26-5/h6-8,12-13,19,21H,9-10H2,1-5H3,(H,18,22)/t12-,13+/m0/s1
InChIKeyXZQONXBCNIGSBB-QWHCGFSZSA-N
MW401.49 g/mol
LogP0.17
Rot. Bonds6

About (3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

(3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 16670758) has the molecular formula C17H27N3O6S and a molecular weight of 401.49 g/mol. Its IUPAC name is (3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID16670758
Molecular FormulaC17H27N3O6S
Molecular Weight401.49 g/mol
Exact Mass401.16
IUPAC Name(3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCOc1ccc([C@@H]2C[C@H](C(=O)NC(C)(C)CO)N(C)S(=O)(=O)N2)cc1OC
InChIInChI=1S/C17H27N3O6S/c1-17(2,10-21)18-16(22)13-9-12(19-27(23,24)20(13)3)11-6-7-14(25-4)15(8-11)26-5/h6-8,12-13,19,21H,9-10H2,1-5H3,(H,18,22)/t12-,13+/m0/s1
InChIKeyXZQONXBCNIGSBB-QWHCGFSZSA-N
XLogP0.17
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide with MolForge

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Related Compounds

5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 126468587
5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide
CID 126468458
[(3R,5S)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 46950437
(3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 16670767
[(3R,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 95196534
N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317718
2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 95723144
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
CID 17253759
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317228
N-(3-chloro-4-fluorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316810
4-(3,4-dimethoxyphenyl)azetidin-2-one
CID 64667069

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 16670758) is (3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is COc1ccc([C@@H]2C[C@H](C(=O)NC(C)(C)CO)N(C)S(=O)(=O)N2)cc1OC.
What is the InChIKey of (3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is XZQONXBCNIGSBB-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H27N3O6S/c1-17(2,10-21)18-16(22)13-9-12(19-27(23,24)20(13)3)11-6-7-14(25-4)15(8-11)26-5/h6-8,12-13,19,21H,9-10H2,1-5H3,(H,18,22)/t12-,13+/m0/s1.
What are the key properties of (3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
(3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 16670758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).