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

C17H22FN5O3S — CID 16671097

IUPAC(3R,5S)-5-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@@H](C(=O)NCCCn2ccnc2)C[C@@H](c2ccc(F)cc2)NS1(=O)=O
InChIInChI=1S/C17H22FN5O3S/c1-22-16(17(24)20-7-2-9-23-10-8-19-12-23)11-15(21-27(22,25)26)13-3-5-14(18)6-4-13/h3-6,8,10,12,15-16,21H,2,7,9,11H2,1H3,(H,20,24)/t15-,16+/m0/s1
InChIKeyIRAWLBKUGDUHKA-JKSUJKDBSA-N
MW395.46 g/mol
LogP0.81
Rot. Bonds6

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

(3R,5S)-5-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 16671097) has the molecular formula C17H22FN5O3S and a molecular weight of 395.46 g/mol. Its IUPAC name is (3R,5S)-5-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-5-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID16671097
Molecular FormulaC17H22FN5O3S
Molecular Weight395.46 g/mol
Exact Mass395.14
IUPAC Name(3R,5S)-5-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@@H](C(=O)NCCCn2ccnc2)C[C@@H](c2ccc(F)cc2)NS1(=O)=O
InChIInChI=1S/C17H22FN5O3S/c1-22-16(17(24)20-7-2-9-23-10-8-19-12-23)11-15(21-27(22,25)26)13-3-5-14(18)6-4-13/h3-6,8,10,12,15-16,21H,2,7,9,11H2,1H3,(H,20,24)/t15-,16+/m0/s1
InChIKeyIRAWLBKUGDUHKA-JKSUJKDBSA-N
XLogP0.81
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3R,5S)-5-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 16671097) is (3R,5S)-5-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3R,5S)-5-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3R,5S)-5-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is CN1[C@@H](C(=O)NCCCn2ccnc2)C[C@@H](c2ccc(F)cc2)NS1(=O)=O.
What is the InChIKey of (3R,5S)-5-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is IRAWLBKUGDUHKA-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H22FN5O3S/c1-22-16(17(24)20-7-2-9-23-10-8-19-12-23)11-15(21-27(22,25)26)13-3-5-14(18)6-4-13/h3-6,8,10,12,15-16,21H,2,7,9,11H2,1H3,(H,20,24)/t15-,16+/m0/s1.
What are the key properties of (3R,5S)-5-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
(3R,5S)-5-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 16671097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).