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

C26H34N2O2S — CID 25222075

IUPAC3-(4-benzylpiperidin-1-yl)-1-[(2R)-7-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)C[C@@H](C)S2
InChIInChI=1S/C26H34N2O2S/c1-20-18-28(19-23-17-24(30-2)8-9-25(23)31-20)26(29)12-15-27-13-10-22(11-14-27)16-21-6-4-3-5-7-21/h3-9,17,20,22H,10-16,18-19H2,1-2H3/t20-/m1/s1
InChIKeyPKQABSDQVRDPTG-HXUWFJFHSA-N
MW438.64 g/mol
LogP4.86
Rot. Bonds6

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

3-(4-benzylpiperidin-1-yl)-1-[(2R)-7-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one (PubChem CID 25222075) has the molecular formula C26H34N2O2S and a molecular weight of 438.64 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-1-[(2R)-7-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-1-[(2R)-7-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one
PubChem CID25222075
Molecular FormulaC26H34N2O2S
Molecular Weight438.64 g/mol
Exact Mass438.23
IUPAC Name3-(4-benzylpiperidin-1-yl)-1-[(2R)-7-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one
SMILESCOc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)C[C@@H](C)S2
InChIInChI=1S/C26H34N2O2S/c1-20-18-28(19-23-17-24(30-2)8-9-25(23)31-20)26(29)12-15-27-13-10-22(11-14-27)16-21-6-4-3-5-7-21/h3-9,17,20,22H,10-16,18-19H2,1-2H3/t20-/m1/s1
InChIKeyPKQABSDQVRDPTG-HXUWFJFHSA-N
XLogP4.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
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-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane
CID 142958704
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CID 120981397
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methyl 3-(4-benzylpiperidin-1-yl)propanoate
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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
N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-methoxynaphthalene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-[(2R)-7-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one?
The IUPAC name of 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) is 3-(4-benzylpiperidin-1-yl)-1-[(2R)-7-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-1-[(2R)-7-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-1-[(2R)-7-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one is COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)C[C@@H](C)S2.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-1-[(2R)-7-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one?
The InChIKey is PKQABSDQVRDPTG-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H34N2O2S/c1-20-18-28(19-23-17-24(30-2)8-9-25(23)31-20)26(29)12-15-27-13-10-22(11-14-27)16-21-6-4-3-5-7-21/h3-9,17,20,22H,10-16,18-19H2,1-2H3/t20-/m1/s1.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-1-[(2R)-7-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one?
3-(4-benzylpiperidin-1-yl)-1-[(2R)-7-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one has a molecular weight of 438.64 g/mol, XLogP of 4.86, 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-[(2R)-7-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]propan-1-one is sourced from PubChem (CID 25222075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).