3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one

C25H32N2O2S — CID 1715

IUPAC3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)CCS2
InChIInChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3
InChIKeyKCWGETCFOVJEPI-UHFFFAOYSA-N
MW424.61 g/mol
LogP4.47
Rot. Bonds6

About 3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one

3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one (PubChem CID 1715) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
PubChem CID1715
Molecular FormulaC25H32N2O2S
Molecular Weight424.61 g/mol
Exact Mass424.22
IUPAC Name3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)CCS2
InChIInChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3
InChIKeyKCWGETCFOVJEPI-UHFFFAOYSA-N
XLogP4.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one with MolForge

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Related Compounds

Jtv-519
CID 9868902
4-[(1S)-1-benzyl-2-[(4-methoxyphenyl)thio]ethyl]-1-propyl-1,4-diazepan-5-one
CID 16060974
(5R)-1-[(3S)-3-(4-methoxyphenyl)sulfanyl-3-phenylpropyl]-5-methylazepan-2-one
CID 42628516
1-(7-Methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)prop-2-en-1-one
CID 11391024
2-iodo-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 11405814
4-[2-(4-benzylpiperidin-1-yl)ethylsulfonyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine
CID 16117949
(4-benzylpiperidin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 16118095
(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-phenylmethanone
CID 16118096
1,4-bis(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)butane-1,4-dione
CID 16118099
3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)propan-1-one
CID 16118224
7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide
CID 16118364
N,N-diethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide
CID 16118365

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one (CID 1715) is 3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one is COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)CCS2.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one?
The InChIKey is KCWGETCFOVJEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one?
3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one has a molecular weight of 424.61 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one is sourced from PubChem (CID 1715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).