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

C11H15N3O2S — CID 98777442

IUPACN-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1CN[C@@H]2CCCO[C@@H]21)c1cscn1
InChIInChI=1S/C11H15N3O2S/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)/t7-,8-,10+/m1/s1
InChIKeyUKAJPDSQISZSFN-MRTMQBJTSA-N
MW253.33 g/mol
LogP0.39
Rot. Bonds2

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

N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 98777442) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID98777442
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC NameN-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(N[C@@H]1CN[C@@H]2CCCO[C@@H]21)c1cscn1
InChIInChI=1S/C11H15N3O2S/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)/t7-,8-,10+/m1/s1
InChIKeyUKAJPDSQISZSFN-MRTMQBJTSA-N
XLogP0.39
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide (CID 98777442) is N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide is O=C(N[C@@H]1CN[C@@H]2CCCO[C@@H]21)c1cscn1.
What is the InChIKey of N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is UKAJPDSQISZSFN-MRTMQBJTSA-N. The full InChI is InChI=1S/C11H15N3O2S/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)/t7-,8-,10+/m1/s1.
What are the key properties of N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 253.33 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aS,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 98777442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).