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

C18H28N2O2S — CID 98810685

IUPAC(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCc1ncsc1CN1CC[C@@H]2OCCC[C@@]2(COCC2CC2)C1
InChIInChI=1S/C18H28N2O2S/c1-14-16(23-13-19-14)9-20-7-5-17-18(11-20,6-2-8-22-17)12-21-10-15-3-4-15/h13,15,17H,2-12H2,1H3/t17-,18-/m0/s1
InChIKeySEWYPOTXDYBQCO-ROUUACIJSA-N
MW336.50 g/mol
LogP3.25
Rot. Bonds6

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

(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 98810685) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID98810685
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCc1ncsc1CN1CC[C@@H]2OCCC[C@@]2(COCC2CC2)C1
InChIInChI=1S/C18H28N2O2S/c1-14-16(23-13-19-14)9-20-7-5-17-18(11-20,6-2-8-22-17)12-21-10-15-3-4-15/h13,15,17H,2-12H2,1H3/t17-,18-/m0/s1
InChIKeySEWYPOTXDYBQCO-ROUUACIJSA-N
XLogP3.25
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124519736
6-[(4-methyl-1,3-thiazol-5-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155827960
(4aR,8aR)-4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124519746
(4aS,8aR)-4a-(cyclobutylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98810781
4a-(cyclopentylmethoxymethyl)-6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131638953
4a-(cyclopentylmethoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131648089
(4aS,8aS)-4a-(cyclopentylmethoxymethyl)-6-(furan-3-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98816463
(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155829724
4a-(methoxymethyl)-6-(1,3-thiazol-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131647084
(3S)-3-(cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-8-azaspiro[4.5]decane
CID 97476713
4a-(ethoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131640960
(3aR,7aR)-N,N-dimethyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide
CID 97387253

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 98810685) is (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is Cc1ncsc1CN1CC[C@@H]2OCCC[C@@]2(COCC2CC2)C1.
What is the InChIKey of (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is SEWYPOTXDYBQCO-ROUUACIJSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-14-16(23-13-19-14)9-20-7-5-17-18(11-20,6-2-8-22-17)12-21-10-15-3-4-15/h13,15,17H,2-12H2,1H3/t17-,18-/m0/s1.
What are the key properties of (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 336.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 98810685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).