3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-methoxy-1,2-benzoxazole

C23H25N3O2S — CID 118451745

IUPAC3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-methoxy-1,2-benzoxazole
SMILESCOc1ccc2c(CCCN3CCC(c4nsc5ccccc45)CC3)noc2c1
InChIInChI=1S/C23H25N3O2S/c1-27-17-8-9-18-20(24-28-21(18)15-17)6-4-12-26-13-10-16(11-14-26)23-19-5-2-3-7-22(19)29-25-23/h2-3,5,7-9,15-16H,4,6,10-14H2,1H3
InChIKeyVBPUNNYGKLTQQZ-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.26
Rot. Bonds6

About 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-methoxy-1,2-benzoxazole

3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-methoxy-1,2-benzoxazole (PubChem CID 118451745) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-methoxy-1,2-benzoxazole.

Molecular Properties

Compound Name3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-methoxy-1,2-benzoxazole
PubChem CID118451745
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-methoxy-1,2-benzoxazole
SMILESCOc1ccc2c(CCCN3CCC(c4nsc5ccccc45)CC3)noc2c1
InChIInChI=1S/C23H25N3O2S/c1-27-17-8-9-18-20(24-28-21(18)15-17)6-4-12-26-13-10-16(11-14-26)23-19-5-2-3-7-22(19)29-25-23/h2-3,5,7-9,15-16H,4,6,10-14H2,1H3
InChIKeyVBPUNNYGKLTQQZ-UHFFFAOYSA-N
XLogP5.26
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 18467222
3-[2-(4-methoxypiperidin-1-yl)ethyl]-1,2-benzoxazole
CID 22989642
3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzothiazole
CID 70353407
N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 71151352
3-[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]-1,2-benzothiazole
CID 46225583
7-[2-[4-(6-methoxy-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5,6-dihydro-1,7-naphthyridin-8-one
CID 146344666
6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole
CID 70244236
6-methoxy-3-piperidin-4-yl-1,2-benzoxazole;hydrochloride
CID 52983604
3-[3-[(3R,4S)-4-(4-bromophenoxy)-3-phenylpiperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
CID 70532414
3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-methoxy-1,2-benzoxazole;hydrobromide
CID 13078365
3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 142644427
3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole
CID 13319879

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-methoxy-1,2-benzoxazole?
The IUPAC name of 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-methoxy-1,2-benzoxazole (CID 118451745) is 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-methoxy-1,2-benzoxazole.
What is the SMILES notation for 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-methoxy-1,2-benzoxazole?
The canonical SMILES for 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-methoxy-1,2-benzoxazole is COc1ccc2c(CCCN3CCC(c4nsc5ccccc45)CC3)noc2c1.
What is the InChIKey of 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-methoxy-1,2-benzoxazole?
The InChIKey is VBPUNNYGKLTQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-27-17-8-9-18-20(24-28-21(18)15-17)6-4-12-26-13-10-16(11-14-26)23-19-5-2-3-7-22(19)29-25-23/h2-3,5,7-9,15-16H,4,6,10-14H2,1H3.
What are the key properties of 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-methoxy-1,2-benzoxazole?
3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-methoxy-1,2-benzoxazole has a molecular weight of 407.54 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-methoxy-1,2-benzoxazole is sourced from PubChem (CID 118451745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).