N-[(3S)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide

C13H17N3O3S — CID 134690483

IUPACN-[(3S)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)N1C[C@H](NC(=O)c2cscn2)C2OCCCC21
InChIInChI=1S/C13H17N3O3S/c1-8(17)16-5-9(12-11(16)3-2-4-19-12)15-13(18)10-6-20-7-14-10/h6-7,9,11-12H,2-5H2,1H3,(H,15,18)/t9-,11?,12?/m0/s1
InChIKeyUJSVBTRNLAKRSL-GCVQQVDUSA-N
MW295.36 g/mol
LogP0.65
Rot. Bonds2

About N-[(3S)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide

N-[(3S)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 134690483) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-[(3S)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID134690483
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC NameN-[(3S)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide
SMILESCC(=O)N1C[C@H](NC(=O)c2cscn2)C2OCCCC21
InChIInChI=1S/C13H17N3O3S/c1-8(17)16-5-9(12-11(16)3-2-4-19-12)15-13(18)10-6-20-7-14-10/h6-7,9,11-12H,2-5H2,1H3,(H,15,18)/t9-,11?,12?/m0/s1
InChIKeyUJSVBTRNLAKRSL-GCVQQVDUSA-N
XLogP0.65
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3S)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide (CID 134690483) is N-[(3S)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3S)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide is CC(=O)N1C[C@H](NC(=O)c2cscn2)C2OCCCC21.
What is the InChIKey of N-[(3S)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is UJSVBTRNLAKRSL-GCVQQVDUSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-8(17)16-5-9(12-11(16)3-2-4-19-12)15-13(18)10-6-20-7-14-10/h6-7,9,11-12H,2-5H2,1H3,(H,15,18)/t9-,11?,12?/m0/s1.
What are the key properties of N-[(3S)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide?
N-[(3S)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 295.36 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 134690483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).