3-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-methoxyphenoxy]-N-ethyl-N-(2-methoxyethyl)propan-1-amine

C22H30N2O3S — CID 123564367

IUPAC3-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-methoxyphenoxy]-N-ethyl-N-(2-methoxyethyl)propan-1-amine
SMILESCCN(CCCOc1ccc(OC)cc1C1Nc2ccccc2S1)CCOC
InChIInChI=1S/C22H30N2O3S/c1-4-24(13-15-25-2)12-7-14-27-20-11-10-17(26-3)16-18(20)22-23-19-8-5-6-9-21(19)28-22/h5-6,8-11,16,22-23H,4,7,12-15H2,1-3H3
InChIKeyXUMUSUHIVSAUBH-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.65
Rot. Bonds11

About 3-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-methoxyphenoxy]-N-ethyl-N-(2-methoxyethyl)propan-1-amine

3-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-methoxyphenoxy]-N-ethyl-N-(2-methoxyethyl)propan-1-amine (PubChem CID 123564367) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-methoxyphenoxy]-N-ethyl-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-methoxyphenoxy]-N-ethyl-N-(2-methoxyethyl)propan-1-amine
PubChem CID123564367
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name3-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-methoxyphenoxy]-N-ethyl-N-(2-methoxyethyl)propan-1-amine
SMILESCCN(CCCOc1ccc(OC)cc1C1Nc2ccccc2S1)CCOC
InChIInChI=1S/C22H30N2O3S/c1-4-24(13-15-25-2)12-7-14-27-20-11-10-17(26-3)16-18(20)22-23-19-8-5-6-9-21(19)28-22/h5-6,8-11,16,22-23H,4,7,12-15H2,1-3H3
InChIKeyXUMUSUHIVSAUBH-UHFFFAOYSA-N
XLogP4.65
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-methoxyphenoxy]-N-ethyl-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 3-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-methoxyphenoxy]-N-ethyl-N-(2-methoxyethyl)propan-1-amine (CID 123564367) is 3-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-methoxyphenoxy]-N-ethyl-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-methoxyphenoxy]-N-ethyl-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 3-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-methoxyphenoxy]-N-ethyl-N-(2-methoxyethyl)propan-1-amine is CCN(CCCOc1ccc(OC)cc1C1Nc2ccccc2S1)CCOC.
What is the InChIKey of 3-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-methoxyphenoxy]-N-ethyl-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is XUMUSUHIVSAUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-4-24(13-15-25-2)12-7-14-27-20-11-10-17(26-3)16-18(20)22-23-19-8-5-6-9-21(19)28-22/h5-6,8-11,16,22-23H,4,7,12-15H2,1-3H3.
What are the key properties of 3-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-methoxyphenoxy]-N-ethyl-N-(2-methoxyethyl)propan-1-amine?
3-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-methoxyphenoxy]-N-ethyl-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 402.56 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-methoxyphenoxy]-N-ethyl-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 123564367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).