[(3R,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperidin-1-yl)methanone

C18H27N3O4S — CID 95196534

IUPAC[(3R,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1cccc([C@@H]2C[C@H](C(=O)N3CCC(C)CC3)N(C)S(=O)(=O)N2)c1
InChIInChI=1S/C18H27N3O4S/c1-13-7-9-21(10-8-13)18(22)17-12-16(19-26(23,24)20(17)2)14-5-4-6-15(11-14)25-3/h4-6,11,13,16-17,19H,7-10,12H2,1-3H3/t16-,17+/m0/s1
InChIKeyRITGTMFHIHERFI-DLBZAZTESA-N
MW381.50 g/mol
LogP1.53
Rot. Bonds3

About [(3R,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperidin-1-yl)methanone

[(3R,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 95196534) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is [(3R,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(3R,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID95196534
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name[(3R,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1cccc([C@@H]2C[C@H](C(=O)N3CCC(C)CC3)N(C)S(=O)(=O)N2)c1
InChIInChI=1S/C18H27N3O4S/c1-13-7-9-21(10-8-13)18(22)17-12-16(19-26(23,24)20(17)2)14-5-4-6-15(11-14)25-3/h4-6,11,13,16-17,19H,7-10,12H2,1-3H3/t16-,17+/m0/s1
InChIKeyRITGTMFHIHERFI-DLBZAZTESA-N
XLogP1.53
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [(3R,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperidin-1-yl)methanone (CID 95196534) is [(3R,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [(3R,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [(3R,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperidin-1-yl)methanone is COc1cccc([C@@H]2C[C@H](C(=O)N3CCC(C)CC3)N(C)S(=O)(=O)N2)c1.
What is the InChIKey of [(3R,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is RITGTMFHIHERFI-DLBZAZTESA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-13-7-9-21(10-8-13)18(22)17-12-16(19-26(23,24)20(17)2)14-5-4-6-15(11-14)25-3/h4-6,11,13,16-17,19H,7-10,12H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of [(3R,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperidin-1-yl)methanone?
[(3R,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 381.50 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 95196534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).