(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide

C16H22FN3O4S — CID 16670713

IUPAC(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@@H](C(=O)NCC2CCCO2)C[C@@H](c2ccc(F)cc2)NS1(=O)=O
InChIInChI=1S/C16H22FN3O4S/c1-20-15(16(21)18-10-13-3-2-8-24-13)9-14(19-25(20,22)23)11-4-6-12(17)7-5-11/h4-7,13-15,19H,2-3,8-10H2,1H3,(H,18,21)/t13?,14-,15+/m0/s1
InChIKeyMOFKQHGRZGWRNL-NOYMGPGASA-N
MW371.43 g/mol
LogP0.70
Rot. Bonds4

About (3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide

(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 16670713) has the molecular formula C16H22FN3O4S and a molecular weight of 371.43 g/mol. Its IUPAC name is (3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide
PubChem CID16670713
Molecular FormulaC16H22FN3O4S
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC Name(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@@H](C(=O)NCC2CCCO2)C[C@@H](c2ccc(F)cc2)NS1(=O)=O
InChIInChI=1S/C16H22FN3O4S/c1-20-15(16(21)18-10-13-3-2-8-24-13)9-14(19-25(20,22)23)11-4-6-12(17)7-5-11/h4-7,13-15,19H,2-3,8-10H2,1H3,(H,18,21)/t13?,14-,15+/m0/s1
InChIKeyMOFKQHGRZGWRNL-NOYMGPGASA-N
XLogP0.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide (CID 16670713) is (3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide is CN1[C@@H](C(=O)NCC2CCCO2)C[C@@H](c2ccc(F)cc2)NS1(=O)=O.
What is the InChIKey of (3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is MOFKQHGRZGWRNL-NOYMGPGASA-N. The full InChI is InChI=1S/C16H22FN3O4S/c1-20-15(16(21)18-10-13-3-2-8-24-13)9-14(19-25(20,22)23)11-4-6-12(17)7-5-11/h4-7,13-15,19H,2-3,8-10H2,1H3,(H,18,21)/t13?,14-,15+/m0/s1.
What are the key properties of (3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide?
(3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 371.43 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 16670713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).