1-(diethylamino)-3-[2-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]methyl]phenoxy]propan-2-ol

C20H32N4O3S2 — CID 45240923

IUPAC1-(diethylamino)-3-[2-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]methyl]phenoxy]propan-2-ol
SMILESCCN(CC)CC(O)COc1ccc(CNCCSc2nnc(C)s2)cc1OC
InChIInChI=1S/C20H32N4O3S2/c1-5-24(6-2)13-17(25)14-27-18-8-7-16(11-19(18)26-4)12-21-9-10-28-20-23-22-15(3)29-20/h7-8,11,17,21,25H,5-6,9-10,12-14H2,1-4H3
InChIKeyBAIDNASZBGDWMB-UHFFFAOYSA-N
MW440.64 g/mol
LogP2.82
Rot. Bonds14

About 1-(diethylamino)-3-[2-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]methyl]phenoxy]propan-2-ol

1-(diethylamino)-3-[2-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]methyl]phenoxy]propan-2-ol (PubChem CID 45240923) has the molecular formula C20H32N4O3S2 and a molecular weight of 440.64 g/mol. Its IUPAC name is 1-(diethylamino)-3-[2-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(diethylamino)-3-[2-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]methyl]phenoxy]propan-2-ol
PubChem CID45240923
Molecular FormulaC20H32N4O3S2
Molecular Weight440.64 g/mol
Exact Mass440.19
IUPAC Name1-(diethylamino)-3-[2-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]methyl]phenoxy]propan-2-ol
SMILESCCN(CC)CC(O)COc1ccc(CNCCSc2nnc(C)s2)cc1OC
InChIInChI=1S/C20H32N4O3S2/c1-5-24(6-2)13-17(25)14-27-18-8-7-16(11-19(18)26-4)12-21-9-10-28-20-23-22-15(3)29-20/h7-8,11,17,21,25H,5-6,9-10,12-14H2,1-4H3
InChIKeyBAIDNASZBGDWMB-UHFFFAOYSA-N
XLogP2.82
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.64
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(diethylamino)-3-[2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]propan-2-ol
CID 45238338
(2S)-1-(diethylamino)-3-[2-methoxy-4-[(2-phenylethylamino)methyl]phenoxy]propan-2-ol
CID 26406002
(2S)-1-(diethylamino)-3-[2-methoxy-5-[[(5-methylthiophen-2-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 42528238
(2S)-1-(diethylamino)-3-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 25482880
(2R)-1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 26319779
1-(diethylamino)-3-[2-methoxy-4-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45228760
1-(diethylamino)-3-[4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45229922
1-(diethylamino)-3-[4-[[(2-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45177902
(2R)-1-[2-methoxy-4-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42527413
1-[[[4-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methylamino]methyl]cyclohexan-1-ol
CID 26402035
1-[2-methoxy-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylamino]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 45244114
(2S)-1-(diethylamino)-3-[5-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 25365933

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)-3-[2-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(diethylamino)-3-[2-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]methyl]phenoxy]propan-2-ol (CID 45240923) is 1-(diethylamino)-3-[2-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(diethylamino)-3-[2-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(diethylamino)-3-[2-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]methyl]phenoxy]propan-2-ol is CCN(CC)CC(O)COc1ccc(CNCCSc2nnc(C)s2)cc1OC.
What is the InChIKey of 1-(diethylamino)-3-[2-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is BAIDNASZBGDWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S2/c1-5-24(6-2)13-17(25)14-27-18-8-7-16(11-19(18)26-4)12-21-9-10-28-20-23-22-15(3)29-20/h7-8,11,17,21,25H,5-6,9-10,12-14H2,1-4H3.
What are the key properties of 1-(diethylamino)-3-[2-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]methyl]phenoxy]propan-2-ol?
1-(diethylamino)-3-[2-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 440.64 g/mol, XLogP of 2.82, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)-3-[2-methoxy-4-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45240923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).