azocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone

C22H33NO4S — CID 6669251

IUPACazocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone
SMILESCCO[C@H]1OC(C(=O)N2CCCCCCC2)=C[C@@H](c2ccsc2)[C@H]1CCCO
InChIInChI=1S/C22H33NO4S/c1-2-26-22-18(9-8-13-24)19(17-10-14-28-16-17)15-20(27-22)21(25)23-11-6-4-3-5-7-12-23/h10,14-16,18-19,22,24H,2-9,11-13H2,1H3/t18-,19+,22+/m1/s1
InChIKeyWZPJPJCJUBAYKA-DXIQSLLYSA-N
MW407.58 g/mol
LogP4.29
Rot. Bonds7

About azocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone

azocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone (PubChem CID 6669251) has the molecular formula C22H33NO4S and a molecular weight of 407.58 g/mol. Its IUPAC name is azocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone
PubChem CID6669251
Molecular FormulaC22H33NO4S
Molecular Weight407.58 g/mol
Exact Mass407.21
IUPAC Nameazocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone
SMILESCCO[C@H]1OC(C(=O)N2CCCCCCC2)=C[C@@H](c2ccsc2)[C@H]1CCCO
InChIInChI=1S/C22H33NO4S/c1-2-26-22-18(9-8-13-24)19(17-10-14-28-16-17)15-20(27-22)21(25)23-11-6-4-3-5-7-12-23/h10,14-16,18-19,22,24H,2-9,11-13H2,1H3/t18-,19+,22+/m1/s1
InChIKeyWZPJPJCJUBAYKA-DXIQSLLYSA-N
XLogP4.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze azocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 6668205
[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
CID 6668764
[(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone
CID 23760636
azocan-1-yl-[(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
CID 6669332
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone
CID 6667313
(2R,3S,4S)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23847076
(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668678
8-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 6671126
(2R,3S,4S)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902905
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-prop-2-ynyl-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23789696
[(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 23818507
[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 23818465

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone?
The IUPAC name of azocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone (CID 6669251) is azocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone.
What is the SMILES notation for azocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone?
The canonical SMILES for azocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone is CCO[C@H]1OC(C(=O)N2CCCCCCC2)=C[C@@H](c2ccsc2)[C@H]1CCCO.
What is the InChIKey of azocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone?
The InChIKey is WZPJPJCJUBAYKA-DXIQSLLYSA-N. The full InChI is InChI=1S/C22H33NO4S/c1-2-26-22-18(9-8-13-24)19(17-10-14-28-16-17)15-20(27-22)21(25)23-11-6-4-3-5-7-12-23/h10,14-16,18-19,22,24H,2-9,11-13H2,1H3/t18-,19+,22+/m1/s1.
What are the key properties of azocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone?
azocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone has a molecular weight of 407.58 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone is sourced from PubChem (CID 6669251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).