(5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

C15H24N2O3S2 — CID 125182074

IUPAC(5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESCC(C)N1CCO[C@H]2CN(S(=O)(=O)c3cccs3)CC[C@@H]2C1
InChIInChI=1S/C15H24N2O3S2/c1-12(2)16-7-8-20-14-11-17(6-5-13(14)10-16)22(18,19)15-4-3-9-21-15/h3-4,9,12-14H,5-8,10-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyFLFRQZABNQEDKB-KGLIPLIRSA-N
MW344.50 g/mol
LogP1.87
Rot. Bonds3

About (5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

(5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (PubChem CID 125182074) has the molecular formula C15H24N2O3S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
PubChem CID125182074
Molecular FormulaC15H24N2O3S2
Molecular Weight344.50 g/mol
Exact Mass344.12
IUPAC Name(5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESCC(C)N1CCO[C@H]2CN(S(=O)(=O)c3cccs3)CC[C@@H]2C1
InChIInChI=1S/C15H24N2O3S2/c1-12(2)16-7-8-20-14-11-17(6-5-13(14)10-16)22(18,19)15-4-3-9-21-15/h3-4,9,12-14H,5-8,10-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyFLFRQZABNQEDKB-KGLIPLIRSA-N
XLogP1.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine 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

(5aR,9aR)-4-prop-2-enyl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 125256649
(5aR,9aR)-8-benzylsulfonyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 125259680
1-thiophen-2-ylsulfonylpyrrolidin-3-amine
CID 62069517
(3S)-3-(2-methoxyphenyl)-1-thiophen-2-ylsulfonylpyrrolidine
CID 95632946
2-methyl-1,4-bis(thiophen-2-ylsulfonyl)piperazine
CID 42930811
3-methyl-1-thiophen-2-ylsulfonylpiperidin-4-amine;hydrochloride
CID 119984000
4-ethyl-1-thiophen-2-ylsulfonylpiperidine
CID 129259597
N,N-dimethyl-4-(4-thiophen-2-ylsulfonylmorpholin-2-yl)aniline
CID 110364270
(4-methyl-1-thiophen-2-ylsulfonylpiperidin-3-yl)methanamine
CID 114960944
(2S)-1-morpholin-4-yl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propan-1-one
CID 95088696
(4aS,6R,8aR)-6-methoxy-4-thiophen-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 124777933
N-propan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 3239956

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The IUPAC name of (5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (CID 125182074) is (5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.
What is the SMILES notation for (5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The canonical SMILES for (5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is CC(C)N1CCO[C@H]2CN(S(=O)(=O)c3cccs3)CC[C@@H]2C1.
What is the InChIKey of (5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The InChIKey is FLFRQZABNQEDKB-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H24N2O3S2/c1-12(2)16-7-8-20-14-11-17(6-5-13(14)10-16)22(18,19)15-4-3-9-21-15/h3-4,9,12-14H,5-8,10-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
(5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine has a molecular weight of 344.50 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-4-propan-2-yl-8-thiophen-2-ylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is sourced from PubChem (CID 125182074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).