3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propanamide

C22H25N3O2S — CID 69148350

IUPAC3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propanamide
SMILESNC(=O)CCN(CCc1ccc(Oc2nc3ccccc3s2)cc1)CC1CC1
InChIInChI=1S/C22H25N3O2S/c23-21(26)12-14-25(15-17-5-6-17)13-11-16-7-9-18(10-8-16)27-22-24-19-3-1-2-4-20(19)28-22/h1-4,7-10,17H,5-6,11-15H2,(H2,23,26)
InChIKeyDMQCSVRTIHPYOD-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.22
Rot. Bonds10

About 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propanamide

3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propanamide (PubChem CID 69148350) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propanamide.

Molecular Properties

Compound Name3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propanamide
PubChem CID69148350
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propanamide
SMILESNC(=O)CCN(CCc1ccc(Oc2nc3ccccc3s2)cc1)CC1CC1
InChIInChI=1S/C22H25N3O2S/c23-21(26)12-14-25(15-17-5-6-17)13-11-16-7-9-18(10-8-16)27-22-24-19-3-1-2-4-20(19)28-22/h1-4,7-10,17H,5-6,11-15H2,(H2,23,26)
InChIKeyDMQCSVRTIHPYOD-UHFFFAOYSA-N
XLogP4.22
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propanamide
CID 67302670
3-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl-cyclopropylamino]propanamide
CID 69156572
1-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propyl]pyrrolidin-2-one
CID 59989087
3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol
CID 91370123
methyl 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]-2-methylpropanoate
CID 91500209
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289
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
[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]methylcarbamic acid;cyclobutanamine
CID 69154975
N-[3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-cyclopropylamino]propyl]-1,1,1-trifluoromethanesulfonamide
CID 69145566
3-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]-1,1-dimethylurea
CID 59989169
3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-[1-(1-ethyl-1H-inden-2-yl)piperidin-4-yl]amino]propanoic acid
CID 151292372

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propanamide?
The IUPAC name of 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propanamide (CID 69148350) is 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propanamide.
What is the SMILES notation for 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propanamide?
The canonical SMILES for 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propanamide is NC(=O)CCN(CCc1ccc(Oc2nc3ccccc3s2)cc1)CC1CC1.
What is the InChIKey of 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propanamide?
The InChIKey is DMQCSVRTIHPYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c23-21(26)12-14-25(15-17-5-6-17)13-11-16-7-9-18(10-8-16)27-22-24-19-3-1-2-4-20(19)28-22/h1-4,7-10,17H,5-6,11-15H2,(H2,23,26).
What are the key properties of 3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propanamide?
3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propanamide has a molecular weight of 395.53 g/mol, XLogP of 4.22, 10 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-(cyclopropylmethyl)amino]propanamide is sourced from PubChem (CID 69148350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).