(3R,5S)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide

C19H20FN5O3S2 — CID 16670781

IUPAC(3R,5S)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@@H](C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)C[C@@H](c2cccs2)NS1(=O)=O
InChIInChI=1S/C19H20FN5O3S2/c1-24-17(9-16(23-30(24,27)28)18-3-2-8-29-18)19(26)22-15-10-21-25(12-15)11-13-4-6-14(20)7-5-13/h2-8,10,12,16-17,23H,9,11H2,1H3,(H,22,26)/t16-,17+/m0/s1
InChIKeyCYSDWHUFSBTSPQ-DLBZAZTESA-N
MW449.53 g/mol
LogP2.35
Rot. Bonds5

About (3R,5S)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide

(3R,5S)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 16670781) has the molecular formula C19H20FN5O3S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is (3R,5S)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
PubChem CID16670781
Molecular FormulaC19H20FN5O3S2
Molecular Weight449.53 g/mol
Exact Mass449.10
IUPAC Name(3R,5S)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@@H](C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)C[C@@H](c2cccs2)NS1(=O)=O
InChIInChI=1S/C19H20FN5O3S2/c1-24-17(9-16(23-30(24,27)28)18-3-2-8-29-18)19(26)22-15-10-21-25(12-15)11-13-4-6-14(20)7-5-13/h2-8,10,12,16-17,23H,9,11H2,1H3,(H,22,26)/t16-,17+/m0/s1
InChIKeyCYSDWHUFSBTSPQ-DLBZAZTESA-N
XLogP2.35
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,5S)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3R,5S)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide (CID 16670781) is (3R,5S)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3R,5S)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide is CN1[C@@H](C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)C[C@@H](c2cccs2)NS1(=O)=O.
What is the InChIKey of (3R,5S)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is CYSDWHUFSBTSPQ-DLBZAZTESA-N. The full InChI is InChI=1S/C19H20FN5O3S2/c1-24-17(9-16(23-30(24,27)28)18-3-2-8-29-18)19(26)22-15-10-21-25(12-15)11-13-4-6-14(20)7-5-13/h2-8,10,12,16-17,23H,9,11H2,1H3,(H,22,26)/t16-,17+/m0/s1.
What are the key properties of (3R,5S)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
(3R,5S)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 16670781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).