[4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone

C17H24N2O3S — CID 131648579

IUPAC[4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCC2OCCCC2(COCC2CC2)C1
InChIInChI=1S/C17H24N2O3S/c20-16(14-9-23-12-18-14)19-6-4-15-17(10-19,5-1-7-22-15)11-21-8-13-2-3-13/h9,12-13,15H,1-8,10-11H2
InChIKeyBPQAWGBPNMTKPQ-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.58
Rot. Bonds5

About [4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone

[4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 131648579) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is [4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID131648579
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name[4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCC2OCCCC2(COCC2CC2)C1
InChIInChI=1S/C17H24N2O3S/c20-16(14-9-23-12-18-14)19-6-4-15-17(10-19,5-1-7-22-15)11-21-8-13-2-3-13/h9,12-13,15H,1-8,10-11H2
InChIKeyBPQAWGBPNMTKPQ-UHFFFAOYSA-N
XLogP2.58
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

[(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 97363815
[(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrazin-2-ylmethanone
CID 97363839
[(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone
CID 97363891
[4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone
CID 131657911
[4a-(cyclopentylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 134078473
[4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone
CID 131653522
[(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-cyclopent-3-en-1-ylmethanone
CID 97363898
(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 97379763
(4aR,8aS)-4a-(cyclopropylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 97379764
[(4aS,8aR)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrazin-2-ylmethanone
CID 97379571
[(4aR,8aR)-4a-(cyclobutylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-methylfuran-3-yl)methanone
CID 97364218
1-[4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methylsulfonylethanone
CID 131650668

Frequently Asked Questions

What is the IUPAC name of [4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone (CID 131648579) is [4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CCC2OCCCC2(COCC2CC2)C1.
What is the InChIKey of [4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is BPQAWGBPNMTKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c20-16(14-9-23-12-18-14)19-6-4-15-17(10-19,5-1-7-22-15)11-21-8-13-2-3-13/h9,12-13,15H,1-8,10-11H2.
What are the key properties of [4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone?
[4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 336.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 131648579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).