2-[[(3aS,7aR)-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide

C18H28N2O3S — CID 97422571

IUPAC2-[[(3aS,7aR)-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide
SMILESCc1ccc(CN2CC[C@H]3OCC[C@@]3(COCC(=O)N(C)C)C2)s1
InChIInChI=1S/C18H28N2O3S/c1-14-4-5-15(24-14)10-20-8-6-16-18(12-20,7-9-23-16)13-22-11-17(21)19(2)3/h4-5,16H,6-13H2,1-3H3/t16-,18+/m1/s1
InChIKeyZKDYDQWECKJRCZ-AEFFLSMTSA-N
MW352.50 g/mol
LogP2.14
Rot. Bonds6

About 2-[[(3aS,7aR)-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide

2-[[(3aS,7aR)-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide (PubChem CID 97422571) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-[[(3aS,7aR)-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3aS,7aR)-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide
PubChem CID97422571
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name2-[[(3aS,7aR)-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide
SMILESCc1ccc(CN2CC[C@H]3OCC[C@@]3(COCC(=O)N(C)C)C2)s1
InChIInChI=1S/C18H28N2O3S/c1-14-4-5-15(24-14)10-20-8-6-16-18(12-20,7-9-23-16)13-22-11-17(21)19(2)3/h4-5,16H,6-13H2,1-3H3/t16-,18+/m1/s1
InChIKeyZKDYDQWECKJRCZ-AEFFLSMTSA-N
XLogP2.14
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(3aS,7aR)-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide with MolForge

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Related Compounds

4a-(ethoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131640960
2-[[(4aS,8aS)-6-benzyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylacetamide
CID 97387454
2-[[(4aS,8aS)-6-(furan-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylacetamide
CID 97379683
2-[[(3aS,6aS)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155838065
2-[[(4aR,8aS)-6-(pyridin-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylacetamide
CID 97363759
2-[[(4aR,8aR)-6-(cyclopropylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylacetamide
CID 97379706
N,N-dimethyl-2-[[6-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]acetamide;2,2,2-trifluoroacetic acid
CID 171673158
(4aR,8aR)-4a-[[2-(dimethylamino)-2-oxoethoxy]methyl]-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 97379718
2-[[(4aS,8aR)-6-(6-methylpyridazin-3-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylacetamide
CID 98810648
2-[[(4aR,8aS)-6-(6-methylpyridazin-3-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylacetamide
CID 97363771
2-[[(4aS,8aR)-6-ethylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylacetamide
CID 98816431
2-[[(4aS,8aR)-6-(furan-2-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylacetamide
CID 97379697

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,7aR)-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3aS,7aR)-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide (CID 97422571) is 2-[[(3aS,7aR)-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3aS,7aR)-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3aS,7aR)-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide is Cc1ccc(CN2CC[C@H]3OCC[C@@]3(COCC(=O)N(C)C)C2)s1.
What is the InChIKey of 2-[[(3aS,7aR)-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide?
The InChIKey is ZKDYDQWECKJRCZ-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-14-4-5-15(24-14)10-20-8-6-16-18(12-20,7-9-23-16)13-22-11-17(21)19(2)3/h4-5,16H,6-13H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of 2-[[(3aS,7aR)-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide?
2-[[(3aS,7aR)-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide has a molecular weight of 352.50 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,7aR)-5-[(5-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 97422571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).