1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one

C13H24N2OS — CID 119807382

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CCSC2CCCCC21
InChIInChI=1S/C13H24N2OS/c1-14-8-4-7-13(16)15-9-10-17-12-6-3-2-5-11(12)15/h11-12,14H,2-10H2,1H3
InChIKeyJZCNXYWDKQAXEW-UHFFFAOYSA-N
MW256.41 g/mol
LogP1.87
Rot. Bonds4

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one (PubChem CID 119807382) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one
PubChem CID119807382
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CCSC2CCCCC21
InChIInChI=1S/C13H24N2OS/c1-14-8-4-7-13(16)15-9-10-17-12-6-3-2-5-11(12)15/h11-12,14H,2-10H2,1H3
InChIKeyJZCNXYWDKQAXEW-UHFFFAOYSA-N
XLogP1.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one 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

1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride
CID 119751074
1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-3-(3-methylimidazol-4-yl)propan-1-one
CID 125140028
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one;hydrochloride
CID 119742310
1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-4-(1-methylpyrazol-4-yl)butane-1,4-dione
CID 124886748
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one
CID 82746414
(2S)-1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-aminopropan-1-one
CID 119337142
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-2-amino-3-methoxypropan-1-one;hydrochloride
CID 120992044
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119807411
1-(4-cyclopentyloxypiperidin-1-yl)-4-(methylamino)butan-1-one
CID 119765233
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-[4-(aminomethyl)oxan-4-yl]methanone
CID 120935565
2-[1-[4-(methylamino)butanoyl]pyrrolidin-2-yl]acetic acid
CID 61371159
N-methyl-1-[4-(methylamino)butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119736624

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one (CID 119807382) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one is CNCCCC(=O)N1CCSC2CCCCC21.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one?
The InChIKey is JZCNXYWDKQAXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-14-8-4-7-13(16)15-9-10-17-12-6-3-2-5-11(12)15/h11-12,14H,2-10H2,1H3.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one has a molecular weight of 256.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one is sourced from PubChem (CID 119807382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).