3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,4-thiazinane 1,1-dioxide

C13H25N3O2S — CID 80521283

IUPAC3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCNC(CCN2CCN3CCCC3C2)C1
InChIInChI=1S/C13H25N3O2S/c17-19(18)9-4-14-12(11-19)3-6-15-7-8-16-5-1-2-13(16)10-15/h12-14H,1-11H2
InChIKeyBCJJUXKSYOEFDB-UHFFFAOYSA-N
MW287.43 g/mol
LogP-0.46
Rot. Bonds3

About 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,4-thiazinane 1,1-dioxide

3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 80521283) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,4-thiazinane 1,1-dioxide
PubChem CID80521283
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCNC(CCN2CCN3CCCC3C2)C1
InChIInChI=1S/C13H25N3O2S/c17-19(18)9-4-14-12(11-19)3-6-15-7-8-16-5-1-2-13(16)10-15/h12-14H,1-11H2
InChIKeyBCJJUXKSYOEFDB-UHFFFAOYSA-N
XLogP-0.46
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,4-thiazinane 1,1-dioxide 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

3-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide
CID 80522145
2-(2-pyrrolidin-2-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79935982
3-[2-(4-propylazepan-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide
CID 80521219
3-[2-(4-tert-butylazepan-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide
CID 80519793
3-[2-(4-methoxypiperidin-1-yl)ethyl]-1,4-thiazinane 1,1-dioxide
CID 80521983
3-[2-(2-ethylmorpholin-4-yl)ethyl]-1,4-thiazinane 1,1-dioxide
CID 80522139
N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 79925293
2-(2-piperidin-1-ylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 127337010
2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]morpholine
CID 79943968
3-(3-propyl-1,4-diazepan-1-yl)thiolane 1,1-dioxide
CID 64944268
2-(2-chloroethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;dihydrochloride
CID 159084845
2-(2-piperidin-3-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79932356

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,4-thiazinane 1,1-dioxide (CID 80521283) is 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCNC(CCN2CCN3CCCC3C2)C1.
What is the InChIKey of 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is BCJJUXKSYOEFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c17-19(18)9-4-14-12(11-19)3-6-15-7-8-16-5-1-2-13(16)10-15/h12-14H,1-11H2.
What are the key properties of 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,4-thiazinane 1,1-dioxide?
3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 287.43 g/mol, XLogP of -0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 80521283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).