3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propan-1-ol

C22H25NOS — CID 22462525

IUPAC3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propan-1-ol
SMILESOCCCN1CCC(=C2c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C22H25NOS/c24-15-5-12-23-13-10-17(11-14-23)22-19-7-2-1-6-18(19)16-25-21-9-4-3-8-20(21)22/h1-4,6-9,24H,5,10-16H2
InChIKeyJPQDKKZGYHOCMW-UHFFFAOYSA-N
MW351.51 g/mol
LogP4.57
Rot. Bonds3

About 3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propan-1-ol

3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propan-1-ol (PubChem CID 22462525) has the molecular formula C22H25NOS and a molecular weight of 351.51 g/mol. Its IUPAC name is 3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propan-1-ol
PubChem CID22462525
Molecular FormulaC22H25NOS
Molecular Weight351.51 g/mol
Exact Mass351.17
IUPAC Name3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propan-1-ol
SMILESOCCCN1CCC(=C2c3ccccc3CSc3ccccc32)CC1
InChIInChI=1S/C22H25NOS/c24-15-5-12-23-13-10-17(11-14-23)22-19-7-2-1-6-18(19)16-25-21-9-4-3-8-20(21)22/h1-4,6-9,24H,5,10-16H2
InChIKeyJPQDKKZGYHOCMW-UHFFFAOYSA-N
XLogP4.57
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Piperidine, 4-(dibenzo(b,e)thiepin-6(11H)-ylidene)-1-methyl-, hydrochloride
CID 121108
1-[(3-dibenzo[b,e]thiepin-11(6H)-ylidenepropyl)(methyl)amino]-2-propanol
CID 15945011
3-[(3-dibenzo[b,e]thiepin-11(6H)-ylidenepropyl)(methyl)amino]-1-propanol
CID 15945629
Piperidine, 1-(3-dibenzo(b,e)thiepin-11(6H)-ylidenepropyl)-4-phenyl-, hydrochloride
CID 6444658
Piperidine, 3-(dibenzo(b,e)thiepin-6(11H)-ylidenemethyl)-1-methyl-, hydrochloride
CID 6447849
1-Piperidineethanol, 4-(2-chlorodibenzo(b,e)thiepin-11(6H)-ylidene)-, hydrochloride
CID 13295666
3-[[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-methylamino]propan-1-ol
CID 1716280
2-[4-[(3Z)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperazin-1-yl]ethanol
CID 1716325
2-[4-(2-chloro-6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]ethanol
CID 4641859
CID 11834845
CID 11834845
3-[4-(5,6-Dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
CID 204786
1-[(5-Phenyl-2,3-dihydro-1-benzothiepin-4-yl)methyl]piperidine
CID 210833

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propan-1-ol?
The IUPAC name of 3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propan-1-ol (CID 22462525) is 3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propan-1-ol is OCCCN1CCC(=C2c3ccccc3CSc3ccccc32)CC1.
What is the InChIKey of 3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propan-1-ol?
The InChIKey is JPQDKKZGYHOCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NOS/c24-15-5-12-23-13-10-17(11-14-23)22-19-7-2-1-6-18(19)16-25-21-9-4-3-8-20(21)22/h1-4,6-9,24H,5,10-16H2.
What are the key properties of 3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propan-1-ol?
3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propan-1-ol has a molecular weight of 351.51 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6H-benzo[c][1]benzothiepin-11-ylidene)piperidin-1-yl]propan-1-ol is sourced from PubChem (CID 22462525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).