1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-one

C44H48N2O6S2 — CID 163765197

IUPAC1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-one
SMILESCCC(=O)CCc1ccc(Oc2nc3ccccc3s2)c(OCC2CC2)c1.CCC(O)CCc1ccc(Oc2nc3ccccc3s2)c(OCC2CC2)c1
InChIInChI=1S/C22H25NO3S.C22H23NO3S/c2*1-2-17(24)11-9-15-10-12-19(20(13-15)25-14-16-7-8-16)26-22-23-18-5-3-4-6-21(18)27-22/h3-6,10,12-13,16-17,24H,2,7-9,11,14H2,1H3;3-6,10,12-13,16H,2,7-9,11,14H2,1H3
InChIKeyMBQZIKXXKSPTSX-UHFFFAOYSA-N
MW765.01 g/mol
LogP11.37
Rot. Bonds18

About 1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-one

1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-one (PubChem CID 163765197) has the molecular formula C44H48N2O6S2 and a molecular weight of 765.01 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-one.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-one
PubChem CID163765197
Molecular FormulaC44H48N2O6S2
Molecular Weight765.01 g/mol
Exact Mass764.30
IUPAC Name1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-one
SMILESCCC(=O)CCc1ccc(Oc2nc3ccccc3s2)c(OCC2CC2)c1.CCC(O)CCc1ccc(Oc2nc3ccccc3s2)c(OCC2CC2)c1
InChIInChI=1S/C22H25NO3S.C22H23NO3S/c2*1-2-17(24)11-9-15-10-12-19(20(13-15)25-14-16-7-8-16)26-22-23-18-5-3-4-6-21(18)27-22/h3-6,10,12-13,16-17,24H,2,7-9,11,14H2,1H3;3-6,10,12-13,16H,2,7-9,11,14H2,1H3
InChIKeyMBQZIKXXKSPTSX-UHFFFAOYSA-N
XLogP11.37
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.01
LogP ≤ 511.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-one with MolForge

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Related Compounds

1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]-3-methylpentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one
CID 163668633
1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one;2-chloro-1,3-benzothiazole;1-(4-hydroxy-3-methylphenyl)pentan-3-one
CID 163428167
N-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide
CID 2071811
1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol
CID 163618338
4-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]butan-2-one;2-chloro-1,3-benzothiazole;4-(3-chloro-4-hydroxyphenyl)butan-2-one
CID 163427192
1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 42599340
2-(1,3-benzothiazol-2-ylmethoxy)-N-(cyclopropylmethyl)acetamide
CID 24667090
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 9468713
3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(cyclopropylmethyl)amino]propanamide
CID 69148350
3-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl-(2-cyclopropylethyl)amino]propan-1-ol
CID 91370123
2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid
CID 61396339

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-one?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-one (CID 163765197) is 1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-one.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-one?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-one is CCC(=O)CCc1ccc(Oc2nc3ccccc3s2)c(OCC2CC2)c1.CCC(O)CCc1ccc(Oc2nc3ccccc3s2)c(OCC2CC2)c1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-one?
The InChIKey is MBQZIKXXKSPTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S.C22H23NO3S/c2*1-2-17(24)11-9-15-10-12-19(20(13-15)25-14-16-7-8-16)26-22-23-18-5-3-4-6-21(18)27-22/h3-6,10,12-13,16-17,24H,2,7-9,11,14H2,1H3;3-6,10,12-13,16H,2,7-9,11,14H2,1H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-one?
1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-one has a molecular weight of 765.01 g/mol, XLogP of 11.37, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-one is sourced from PubChem (CID 163765197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).