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

C19H28N2O2S — CID 97379841

IUPACN-[(4aS,8R,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
SMILESCc1ccc(CN2C[C@@H]3CCCO[C@@H]3[C@H](NC(=O)CC3CC3)C2)s1
InChIInChI=1S/C19H28N2O2S/c1-13-4-7-16(24-13)11-21-10-15-3-2-8-23-19(15)17(12-21)20-18(22)9-14-5-6-14/h4,7,14-15,17,19H,2-3,5-6,8-12H2,1H3,(H,20,22)/t15-,17+,19-/m0/s1
InChIKeyBRHZXCNMKVQHLR-WDYCEAGBSA-N
MW348.51 g/mol
LogP2.95
Rot. Bonds5

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

N-[(4aS,8R,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide (PubChem CID 97379841) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
PubChem CID97379841
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC NameN-[(4aS,8R,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
SMILESCc1ccc(CN2C[C@@H]3CCCO[C@@H]3[C@H](NC(=O)CC3CC3)C2)s1
InChIInChI=1S/C19H28N2O2S/c1-13-4-7-16(24-13)11-21-10-15-3-2-8-23-19(15)17(12-21)20-18(22)9-14-5-6-14/h4,7,14-15,17,19H,2-3,5-6,8-12H2,1H3,(H,20,22)/t15-,17+,19-/m0/s1
InChIKeyBRHZXCNMKVQHLR-WDYCEAGBSA-N
XLogP2.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4aS,8R,8aS)-6-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide (CID 97379841) is N-[(4aS,8R,8aS)-6-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-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-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide is Cc1ccc(CN2C[C@@H]3CCCO[C@@H]3[C@H](NC(=O)CC3CC3)C2)s1.
What is the InChIKey of N-[(4aS,8R,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide?
The InChIKey is BRHZXCNMKVQHLR-WDYCEAGBSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-13-4-7-16(24-13)11-21-10-15-3-2-8-23-19(15)17(12-21)20-18(22)9-14-5-6-14/h4,7,14-15,17,19H,2-3,5-6,8-12H2,1H3,(H,20,22)/t15-,17+,19-/m0/s1.
What are the key properties of N-[(4aS,8R,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide?
N-[(4aS,8R,8aS)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide has a molecular weight of 348.51 g/mol, XLogP of 2.95, 5 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-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide is sourced from PubChem (CID 97379841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).