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

C18H24N2O3S — CID 97379850

IUPACN-[(4aS,8R,8aS)-6-(thiophene-2-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)c2cccs2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C18H24N2O3S/c21-16(9-12-5-6-12)19-14-11-20(18(22)15-4-2-8-24-15)10-13-3-1-7-23-17(13)14/h2,4,8,12-14,17H,1,3,5-7,9-11H2,(H,19,21)/t13-,14+,17-/m0/s1
InChIKeyPHQHKZZCQSRMAG-VBQJREDUSA-N
MW348.47 g/mol
LogP2.28
Rot. Bonds4

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

N-[(4aS,8R,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide (PubChem CID 97379850) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-[(4aS,8R,8aS)-6-(thiophene-2-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-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide
PubChem CID97379850
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC NameN-[(4aS,8R,8aS)-6-(thiophene-2-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)c2cccs2)C[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C18H24N2O3S/c21-16(9-12-5-6-12)19-14-11-20(18(22)15-4-2-8-24-15)10-13-3-1-7-23-17(13)14/h2,4,8,12-14,17H,1,3,5-7,9-11H2,(H,19,21)/t13-,14+,17-/m0/s1
InChIKeyPHQHKZZCQSRMAG-VBQJREDUSA-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-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide with MolForge

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Related Compounds

1'-[(5-methyl-2-thienyl)carbonyl]-N-(tetrahydrofuran-2-ylmethyl)-1,4'-bipiperidine-4-carboxamide
CID 16188614
(3R,4aR,8aS)-6-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97366430
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
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
(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97380947
(3R,4aR,8aS)-N-(2-methoxyethyl)-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 97388376
N-(cyclopropylmethyl)-8-(thiophene-2-carbonyl)-1-oxa-8-azaspiro[4.5]decane-2-carboxamide
CID 118738819
[4-[3-(Cyclopropylmethoxy)-1-azaspiro[3.5]nonan-1-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 124044948
(1R)-octahydro-2H-quinolizin-1-ylmethyl (thiophen-2-ylcarbonyl)carbamate
CID 5293832
[4-(Cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undec-9-yl](2-thienyl)methanone
CID 91918022
N-cyclopropyl-2-[9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 91919391
3-(Cyclopropylmethoxy)-1-[1-(thiophene-2-carbonyl)piperidin-4-YL]-7-oxa-1-azaspiro[3.5]nonane
CID 124044998

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8R,8aS)-6-(thiophene-2-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-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide (CID 97379850) is N-[(4aS,8R,8aS)-6-(thiophene-2-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-2-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-2-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)c2cccs2)C[C@@H]2CCCO[C@@H]21.
What is the InChIKey of N-[(4aS,8R,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide?
The InChIKey is PHQHKZZCQSRMAG-VBQJREDUSA-N. The full InChI is InChI=1S/C18H24N2O3S/c21-16(9-12-5-6-12)19-14-11-20(18(22)15-4-2-8-24-15)10-13-3-1-7-23-17(13)14/h2,4,8,12-14,17H,1,3,5-7,9-11H2,(H,19,21)/t13-,14+,17-/m0/s1.
What are the key properties of N-[(4aS,8R,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide?
N-[(4aS,8R,8aS)-6-(thiophene-2-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-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide is sourced from PubChem (CID 97379850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).