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

C26H36N2OS — CID 142958704

IUPAC3-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane
SMILESCC.O=C(CCN1CCC(Cc2ccccc2)CC1)N1CCSc2ccccc2C1
InChIInChI=1S/C24H30N2OS.C2H6/c27-24(26-16-17-28-23-9-5-4-8-22(23)19-26)12-15-25-13-10-21(11-14-25)18-20-6-2-1-3-7-20;1-2/h1-9,21H,10-19H2;1-2H3
InChIKeyIWSWVFJJBUTHHF-UHFFFAOYSA-N
MW424.65 g/mol
LogP5.49
Rot. Bonds5

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

3-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane (PubChem CID 142958704) has the molecular formula C26H36N2OS and a molecular weight of 424.65 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane
PubChem CID142958704
Molecular FormulaC26H36N2OS
Molecular Weight424.65 g/mol
Exact Mass424.25
IUPAC Name3-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane
SMILESCC.O=C(CCN1CCC(Cc2ccccc2)CC1)N1CCSc2ccccc2C1
InChIInChI=1S/C24H30N2OS.C2H6/c27-24(26-16-17-28-23-9-5-4-8-22(23)19-26)12-15-25-13-10-21(11-14-25)18-20-6-2-1-3-7-20;1-2/h1-9,21H,10-19H2;1-2H3
InChIKeyIWSWVFJJBUTHHF-UHFFFAOYSA-N
XLogP5.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-[4-(2,3-dihydro-1-benzofuran-7-ylmethyl)piperidin-1-yl]-1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one
CID 67471412
2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 15291657
3-(4-benzylpiperidin-1-yl)-1-[(2R)-7-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one
CID 25222075
3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 170404166
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
1-[3-(4-benzylpiperidin-1-yl)propanoyl]-3,4-dihydroquinolin-2-one
CID 22377667
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 70717709
1-(4-benzylpiperidin-1-yl)-3-(2,3-dihydroindol-1-yl)propan-1-one
CID 109032481
3-(4-benzylpiperidin-1-yl)-1-[(2S,3R)-2,3,7-trimethyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one
CID 58484368
1-[3-(4-benzylpiperidin-1-yl)propanoyl]-3,4-dihydroquinazolin-2-one
CID 22377654
4-benzyl-1-methylpiperidine;ethane
CID 142009767

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane (CID 142958704) is 3-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane is CC.O=C(CCN1CCC(Cc2ccccc2)CC1)N1CCSc2ccccc2C1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane?
The InChIKey is IWSWVFJJBUTHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2OS.C2H6/c27-24(26-16-17-28-23-9-5-4-8-22(23)19-26)12-15-25-13-10-21(11-14-25)18-20-6-2-1-3-7-20;1-2/h1-9,21H,10-19H2;1-2H3.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane?
3-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane has a molecular weight of 424.65 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane is sourced from PubChem (CID 142958704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).