3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride

C12H18ClN3O2S — CID 119742326

IUPAC3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
SMILESCl.NCc1nc(C(=O)N2CCOC3CCCC32)cs1
InChIInChI=1S/C12H17N3O2S.ClH/c13-6-11-14-8(7-18-11)12(16)15-4-5-17-10-3-1-2-9(10)15;/h7,9-10H,1-6,13H2;1H
InChIKeyAHCOOMNNBNTOSF-UHFFFAOYSA-N
MW303.81 g/mol
LogP1.42
Rot. Bonds2

About 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride (PubChem CID 119742326) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.81 g/mol. Its IUPAC name is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
PubChem CID119742326
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.81 g/mol
Exact Mass303.08
IUPAC Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
SMILESCl.NCc1nc(C(=O)N2CCOC3CCCC32)cs1
InChIInChI=1S/C12H17N3O2S.ClH/c13-6-11-14-8(7-18-11)12(16)15-4-5-17-10-3-1-2-9(10)15;/h7,9-10H,1-6,13H2;1H
InChIKeyAHCOOMNNBNTOSF-UHFFFAOYSA-N
XLogP1.42
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride with MolForge

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Related Compounds

[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 94643513
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119686916
[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 94486796
[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-yl]methanamine
CID 62434988
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 94487367
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 66376624
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 66378378
(2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 66381598
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119865871
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 94103243
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone
CID 62240163
[2-(aminomethyl)-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 66376431

Frequently Asked Questions

What is the IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
The IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride (CID 119742326) is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
The canonical SMILES for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride is Cl.NCc1nc(C(=O)N2CCOC3CCCC32)cs1.
What is the InChIKey of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
The InChIKey is AHCOOMNNBNTOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S.ClH/c13-6-11-14-8(7-18-11)12(16)15-4-5-17-10-3-1-2-9(10)15;/h7,9-10H,1-6,13H2;1H.
What are the key properties of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride?
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride has a molecular weight of 303.81 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119742326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).