N-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride

C11H16ClN3O2S — CID 127021160

IUPACN-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.O=C(N[C@H]1CN[C@H]2CCCO[C@H]21)c1cscn1
InChIInChI=1S/C11H15N3O2S.ClH/c15-11(9-5-17-6-13-9)14-8-4-12-7-2-1-3-16-10(7)8;/h5-8,10,12H,1-4H2,(H,14,15);1H/t7-,8-,10+;/m0./s1
InChIKeyBWRXBRWNGNCWBD-ANYFZDTESA-N
MW289.79 g/mol
LogP0.81
Rot. Bonds2

About N-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride

N-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 127021160) has the molecular formula C11H16ClN3O2S and a molecular weight of 289.79 g/mol. Its IUPAC name is N-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID127021160
Molecular FormulaC11H16ClN3O2S
Molecular Weight289.79 g/mol
Exact Mass289.07
IUPAC NameN-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.O=C(N[C@H]1CN[C@H]2CCCO[C@H]21)c1cscn1
InChIInChI=1S/C11H15N3O2S.ClH/c15-11(9-5-17-6-13-9)14-8-4-12-7-2-1-3-16-10(7)8;/h5-8,10,12H,1-4H2,(H,14,15);1H/t7-,8-,10+;/m0./s1
InChIKeyBWRXBRWNGNCWBD-ANYFZDTESA-N
XLogP0.81
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 127021160) is N-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride is Cl.O=C(N[C@H]1CN[C@H]2CCCO[C@H]21)c1cscn1.
What is the InChIKey of N-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is BWRXBRWNGNCWBD-ANYFZDTESA-N. The full InChI is InChI=1S/C11H15N3O2S.ClH/c15-11(9-5-17-6-13-9)14-8-4-12-7-2-1-3-16-10(7)8;/h5-8,10,12H,1-4H2,(H,14,15);1H/t7-,8-,10+;/m0./s1.
What are the key properties of N-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride?
N-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 289.79 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,7aS)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 127021160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).