(3S,3aS,7aS)-3-(1,3-thiazole-4-carbonylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide

C12H16N4O3S — CID 97460460

IUPAC(3S,3aS,7aS)-3-(1,3-thiazole-4-carbonylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
SMILESNC(=O)N1C[C@H](NC(=O)c2cscn2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C12H16N4O3S/c13-12(18)16-4-7(10-9(16)2-1-3-19-10)15-11(17)8-5-20-6-14-8/h5-7,9-10H,1-4H2,(H2,13,18)(H,15,17)/t7-,9-,10-/m0/s1
InChIKeyFYPDAYQXJSWTJL-HGNGGELXSA-N
MW296.35 g/mol
LogP0.18
Rot. Bonds2

About (3S,3aS,7aS)-3-(1,3-thiazole-4-carbonylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide

(3S,3aS,7aS)-3-(1,3-thiazole-4-carbonylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide (PubChem CID 97460460) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is (3S,3aS,7aS)-3-(1,3-thiazole-4-carbonylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3S,3aS,7aS)-3-(1,3-thiazole-4-carbonylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
PubChem CID97460460
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name(3S,3aS,7aS)-3-(1,3-thiazole-4-carbonylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
SMILESNC(=O)N1C[C@H](NC(=O)c2cscn2)[C@@H]2OCCC[C@@H]21
InChIInChI=1S/C12H16N4O3S/c13-12(18)16-4-7(10-9(16)2-1-3-19-10)15-11(17)8-5-20-6-14-8/h5-7,9-10H,1-4H2,(H2,13,18)(H,15,17)/t7-,9-,10-/m0/s1
InChIKeyFYPDAYQXJSWTJL-HGNGGELXSA-N
XLogP0.18
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,7aS)-3-(1,3-thiazole-4-carbonylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aS)-3-(1,3-thiazole-4-carbonylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
The IUPAC name of (3S,3aS,7aS)-3-(1,3-thiazole-4-carbonylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide (CID 97460460) is (3S,3aS,7aS)-3-(1,3-thiazole-4-carbonylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide.
What is the SMILES notation for (3S,3aS,7aS)-3-(1,3-thiazole-4-carbonylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
The canonical SMILES for (3S,3aS,7aS)-3-(1,3-thiazole-4-carbonylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide is NC(=O)N1C[C@H](NC(=O)c2cscn2)[C@@H]2OCCC[C@@H]21.
What is the InChIKey of (3S,3aS,7aS)-3-(1,3-thiazole-4-carbonylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
The InChIKey is FYPDAYQXJSWTJL-HGNGGELXSA-N. The full InChI is InChI=1S/C12H16N4O3S/c13-12(18)16-4-7(10-9(16)2-1-3-19-10)15-11(17)8-5-20-6-14-8/h5-7,9-10H,1-4H2,(H2,13,18)(H,15,17)/t7-,9-,10-/m0/s1.
What are the key properties of (3S,3aS,7aS)-3-(1,3-thiazole-4-carbonylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide?
(3S,3aS,7aS)-3-(1,3-thiazole-4-carbonylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide has a molecular weight of 296.35 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aS)-3-(1,3-thiazole-4-carbonylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide is sourced from PubChem (CID 97460460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).