(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

C18H26FN3O3S — CID 125246480

IUPAC(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
SMILESCCN1C[C@@H]2CCN(C(=O)NCCc3ccc(F)cc3)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C18H26FN3O3S/c1-2-22-13-15-8-11-21(12-9-17(15)26(22,24)25)18(23)20-10-7-14-3-5-16(19)6-4-14/h3-6,15,17H,2,7-13H2,1H3,(H,20,23)/t15-,17-/m0/s1
InChIKeyZMIADIURFUIVSM-RDJZCZTQSA-N
MW383.49 g/mol
LogP1.82
Rot. Bonds4

About (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

(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 (PubChem CID 125246480) has the molecular formula C18H26FN3O3S and a molecular weight of 383.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125246480
Molecular FormulaC18H26FN3O3S
Molecular Weight383.49 g/mol
Exact Mass383.17
IUPAC Name(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
SMILESCCN1C[C@@H]2CCN(C(=O)NCCc3ccc(F)cc3)CC[C@@H]2S1(=O)=O
InChIInChI=1S/C18H26FN3O3S/c1-2-22-13-15-8-11-21(12-9-17(15)26(22,24)25)18(23)20-10-7-14-3-5-16(19)6-4-14/h3-6,15,17H,2,7-13H2,1H3,(H,20,23)/t15-,17-/m0/s1
InChIKeyZMIADIURFUIVSM-RDJZCZTQSA-N
XLogP1.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,8aS)-N-[2-(4-methoxyphenyl)ethyl]-2-(3-methylbutyl)-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine-6-carboxamide
CID 125244277
N-[2-(4-fluorophenyl)ethyl]-3-methylpiperidine-1-carboxamide
CID 108902116
N-[2-(4-fluorophenyl)ethyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108902217
(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
4-[3-(4-fluorophenyl)propanoyl]-N-propylpiperazine-1-carboxamide
CID 110421794
4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 42378837
N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108902115
2-[1-[2-(4-fluorophenyl)ethylcarbamoyl]azetidin-3-yl]acetic acid
CID 64617413
N-[2-(4-fluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 27532293
N-[2-(4-fluorophenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 110852538
N-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109096
4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110811568

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C[C@@H]2CCN(C(=O)NCCc3ccc(F)cc3)CC[C@@H]2S1(=O)=O.
What is the InChIKey of (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?
The InChIKey is ZMIADIURFUIVSM-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H26FN3O3S/c1-2-22-13-15-8-11-21(12-9-17(15)26(22,24)25)18(23)20-10-7-14-3-5-16(19)6-4-14/h3-6,15,17H,2,7-13H2,1H3,(H,20,23)/t15-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 383.49 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125246480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).