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

C27H34N2O3S — CID 67471412

IUPAC3-[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
SMILESO=C(CCN1CCC(Cc2cccc3c2OCC3)CC1)N1CCSc2ccc(CO)cc2C1
InChIInChI=1S/C27H34N2O3S/c30-19-21-4-5-25-24(17-21)18-29(13-15-33-25)26(31)8-12-28-10-6-20(7-11-28)16-23-3-1-2-22-9-14-32-27(22)23/h1-5,17,20,30H,6-16,18-19H2
InChIKeyGTALCZUAWKOBMV-UHFFFAOYSA-N
MW466.65 g/mol
LogP3.89
Rot. Bonds6

About 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

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 (PubChem CID 67471412) has the molecular formula C27H34N2O3S and a molecular weight of 466.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID67471412
Molecular FormulaC27H34N2O3S
Molecular Weight466.65 g/mol
Exact Mass466.23
IUPAC Name3-[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
SMILESO=C(CCN1CCC(Cc2cccc3c2OCC3)CC1)N1CCSc2ccc(CO)cc2C1
InChIInChI=1S/C27H34N2O3S/c30-19-21-4-5-25-24(17-21)18-29(13-15-33-25)26(31)8-12-28-10-6-20(7-11-28)16-23-3-1-2-22-9-14-32-27(22)23/h1-5,17,20,30H,6-16,18-19H2
InChIKeyGTALCZUAWKOBMV-UHFFFAOYSA-N
XLogP3.89
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane
CID 142958704
3-[4-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 46931254
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
3-(1,3-dihydroisoindol-2-yl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 70717709
3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 163494339
2-bromo-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 15291657
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-morpholin-4-ylpropan-1-one
CID 110688426
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
1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 98806996
2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 170236492
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 109024396
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCN1CCC(Cc2cccc3c2OCC3)CC1)N1CCSc2ccc(CO)cc2C1.
What is the InChIKey of 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?
The InChIKey is GTALCZUAWKOBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3S/c30-19-21-4-5-25-24(17-21)18-29(13-15-33-25)26(31)8-12-28-10-6-20(7-11-28)16-23-3-1-2-22-9-14-32-27(22)23/h1-5,17,20,30H,6-16,18-19H2.
What are the key properties of 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?
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 has a molecular weight of 466.65 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67471412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).