N-[(4aS,8R,8aS)-6-(thiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide

C18H24N2O3S — CID 97379849

IUPACN-[(4aS,8R,8aS)-6-(thiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
SMILESO=C(CC1CC1)N[C@@H]1CN(C(=O)c2ccsc2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C18H24N2O3S/c21-16(8-12-3-4-12)19-15-10-20(18(22)14-5-7-24-11-14)9-13-2-1-6-23-17(13)15/h5,7,11-13,15,17H,1-4,6,8-10H2,(H,19,21)/t13-,15+,17-/m0/s1
InChIKeyATDCJFLCFXOWDS-LXZKKBNFSA-N
MW348.47 g/mol
LogP2.28
Rot. Bonds4

About N-[(4aS,8R,8aS)-6-(thiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide

N-[(4aS,8R,8aS)-6-(thiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide (PubChem CID 97379849) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-(thiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide.

Molecular Properties

Compound NameN-[(4aS,8R,8aS)-6-(thiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
PubChem CID97379849
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC NameN-[(4aS,8R,8aS)-6-(thiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
SMILESO=C(CC1CC1)N[C@@H]1CN(C(=O)c2ccsc2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C18H24N2O3S/c21-16(8-12-3-4-12)19-15-10-20(18(22)14-5-7-24-11-14)9-13-2-1-6-23-17(13)15/h5,7,11-13,15,17H,1-4,6,8-10H2,(H,19,21)/t13-,15+,17-/m0/s1
InChIKeyATDCJFLCFXOWDS-LXZKKBNFSA-N
XLogP2.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4aS,8R,8aS)-6-(thiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-(thiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide?
The IUPAC name of N-[(4aS,8R,8aS)-6-(thiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide (CID 97379849) is N-[(4aS,8R,8aS)-6-(thiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide.
What is the SMILES notation for N-[(4aS,8R,8aS)-6-(thiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide?
The canonical SMILES for N-[(4aS,8R,8aS)-6-(thiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide is O=C(CC1CC1)N[C@@H]1CN(C(=O)c2ccsc2)C[C@@H]2CCCO[C@@H]21.
What is the InChIKey of N-[(4aS,8R,8aS)-6-(thiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide?
The InChIKey is ATDCJFLCFXOWDS-LXZKKBNFSA-N. The full InChI is InChI=1S/C18H24N2O3S/c21-16(8-12-3-4-12)19-15-10-20(18(22)14-5-7-24-11-14)9-13-2-1-6-23-17(13)15/h5,7,11-13,15,17H,1-4,6,8-10H2,(H,19,21)/t13-,15+,17-/m0/s1.
What are the key properties of N-[(4aS,8R,8aS)-6-(thiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide?
N-[(4aS,8R,8aS)-6-(thiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide has a molecular weight of 348.47 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,8R,8aS)-6-(thiophene-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide is sourced from PubChem (CID 97379849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).