(3aS,8aS)-N-(4-fluorophenyl)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide

C15H20FN3O3S — CID 125227580

IUPAC(3aS,8aS)-N-(4-fluorophenyl)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
SMILESCN1C[C@@H]2CCN(C(=O)Nc3ccc(F)cc3)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C15H20FN3O3S/c1-18-10-11-6-8-19(9-7-14(11)23(18,21)22)15(20)17-13-4-2-12(16)3-5-13/h2-5,11,14H,6-10H2,1H3,(H,17,20)/t11-,14-/m0/s1
InChIKeyGETVPBRJAFRJPJ-FZMZJTMJSA-N
MW341.41 g/mol
LogP1.71
Rot. Bonds1

About (3aS,8aS)-N-(4-fluorophenyl)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide

(3aS,8aS)-N-(4-fluorophenyl)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide (PubChem CID 125227580) has the molecular formula C15H20FN3O3S and a molecular weight of 341.41 g/mol. Its IUPAC name is (3aS,8aS)-N-(4-fluorophenyl)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide.

Molecular Properties

Compound Name(3aS,8aS)-N-(4-fluorophenyl)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
PubChem CID125227580
Molecular FormulaC15H20FN3O3S
Molecular Weight341.41 g/mol
Exact Mass341.12
IUPAC Name(3aS,8aS)-N-(4-fluorophenyl)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
SMILESCN1C[C@@H]2CCN(C(=O)Nc3ccc(F)cc3)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C15H20FN3O3S/c1-18-10-11-6-8-19(9-7-14(11)23(18,21)22)15(20)17-13-4-2-12(16)3-5-13/h2-5,11,14H,6-10H2,1H3,(H,17,20)/t11-,14-/m0/s1
InChIKeyGETVPBRJAFRJPJ-FZMZJTMJSA-N
XLogP1.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,8aS)-N-(4-fluorophenyl)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide with MolForge

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Related Compounds

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N-[4-(4-fluorophenyl)sulfonylphenyl]-4-methylpiperidine-1-carboxamide
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(3aS,8aS)-2-ethyl-N-[2-(4-fluorophenyl)ethyl]-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 125246480
3-(2-aminoethyl)-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 114802239
N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(4-fluorophenyl)piperidine-1-carboxamide
CID 59558062
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4-[(3,5-dimethylpiperidin-1-yl)methyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 46366168
1-[(3aR,8aR)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-2-methoxyethanone
CID 97441111
N-(4-fluorophenyl)-4-[(1-methylpyrrole-2-carbonyl)amino]piperidine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-N-(4-fluorophenyl)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide?
The IUPAC name of (3aS,8aS)-N-(4-fluorophenyl)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide (CID 125227580) is (3aS,8aS)-N-(4-fluorophenyl)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide.
What is the SMILES notation for (3aS,8aS)-N-(4-fluorophenyl)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide?
The canonical SMILES for (3aS,8aS)-N-(4-fluorophenyl)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide is CN1C[C@@H]2CCN(C(=O)Nc3ccc(F)cc3)CC[C@@H]2S1(=O)=O.
What is the InChIKey of (3aS,8aS)-N-(4-fluorophenyl)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide?
The InChIKey is GETVPBRJAFRJPJ-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H20FN3O3S/c1-18-10-11-6-8-19(9-7-14(11)23(18,21)22)15(20)17-13-4-2-12(16)3-5-13/h2-5,11,14H,6-10H2,1H3,(H,17,20)/t11-,14-/m0/s1.
What are the key properties of (3aS,8aS)-N-(4-fluorophenyl)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide?
(3aS,8aS)-N-(4-fluorophenyl)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-N-(4-fluorophenyl)-2-methyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide is sourced from PubChem (CID 125227580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).