3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol

C23H28N2O2S — CID 91370123

IUPAC3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol
SMILESOCCCN(CCc1ccc(Oc2nc3ccccc3s2)cc1)CCC1CC1
InChIInChI=1S/C23H28N2O2S/c26-17-3-14-25(15-12-18-6-7-18)16-13-19-8-10-20(11-9-19)27-23-24-21-4-1-2-5-22(21)28-23/h1-2,4-5,8-11,18,26H,3,6-7,12-17H2
InChIKeyRTGXNZLQMFOZDQ-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.12
Rot. Bonds11

About 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol

3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol (PubChem CID 91370123) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol
PubChem CID91370123
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol
SMILESOCCCN(CCc1ccc(Oc2nc3ccccc3s2)cc1)CCC1CC1
InChIInChI=1S/C23H28N2O2S/c26-17-3-14-25(15-12-18-6-7-18)16-13-19-8-10-20(11-9-19)27-23-24-21-4-1-2-5-22(21)28-23/h1-2,4-5,8-11,18,26H,3,6-7,12-17H2
InChIKeyRTGXNZLQMFOZDQ-UHFFFAOYSA-N
XLogP5.12
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol 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

methyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate
CID 91500209
3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propanamide
CID 69148350
1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one
CID 59989087
N-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propyl]-1,1,1-trifluoromethanesulfonamide
CID 69145566
3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propanamide
CID 67302670
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222
2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 11451021
[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 90982612
3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl-cyclopropylamino]propanamide
CID 69156572
2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
CID 91111020
1-[4-(1,3-benzothiazol-2-yloxy)phenyl]-N-methylmethanamine
CID 69154883

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol?
The IUPAC name of 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol (CID 91370123) is 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol.
What is the SMILES notation for 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol?
The canonical SMILES for 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol is OCCCN(CCc1ccc(Oc2nc3ccccc3s2)cc1)CCC1CC1.
What is the InChIKey of 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol?
The InChIKey is RTGXNZLQMFOZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c26-17-3-14-25(15-12-18-6-7-18)16-13-19-8-10-20(11-9-19)27-23-24-21-4-1-2-5-22(21)28-23/h1-2,4-5,8-11,18,26H,3,6-7,12-17H2.
What are the key properties of 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol?
3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol has a molecular weight of 396.56 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol is sourced from PubChem (CID 91370123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).