5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one

C15H20N2OS — CID 84617917

IUPAC5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccccc2N1CC1CCCNC1
InChIInChI=1S/C15H20N2OS/c18-15-7-9-19-14-6-2-1-5-13(14)17(15)11-12-4-3-8-16-10-12/h1-2,5-6,12,16H,3-4,7-11H2
InChIKeyQCIGBWDHFCBLHO-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.52
Rot. Bonds2

About 5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one

5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 84617917) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID84617917
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccccc2N1CC1CCCNC1
InChIInChI=1S/C15H20N2OS/c18-15-7-9-19-14-6-2-1-5-13(14)17(15)11-12-4-3-8-16-10-12/h1-2,5-6,12,16H,3-4,7-11H2
InChIKeyQCIGBWDHFCBLHO-UHFFFAOYSA-N
XLogP2.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(pyrrolidin-3-ylmethyl)-1,4-benzothiazin-3-one;hydrochloride
CID 154900385
10-(piperidin-3-ylmethyl)phenothiazine;hydrochloride
CID 146675496
5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one
CID 150515235
5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 43953804
1-(pyrrolidin-3-ylmethyl)-3H-indol-2-one
CID 82239891
2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione
CID 43123761
5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 84617915
4-methyl-1-(pyrrolidin-3-ylmethyl)-3H-quinoxalin-2-one
CID 117030719
6,6-dimethyl-3-(piperidin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836309
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide
CID 23057172
2-(piperidin-3-ylmethyl)-1,3-dihydroisoindole
CID 62205557
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 20881599

Frequently Asked Questions

What is the IUPAC name of 5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one (CID 84617917) is 5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one is O=C1CCSc2ccccc2N1CC1CCCNC1.
What is the InChIKey of 5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is QCIGBWDHFCBLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c18-15-7-9-19-14-6-2-1-5-13(14)17(15)11-12-4-3-8-16-10-12/h1-2,5-6,12,16H,3-4,7-11H2.
What are the key properties of 5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one?
5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 276.40 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 84617917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).