2-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide

C26H33N3O2S — CID 139775470

IUPAC2-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
SMILESCCN1C(=O)C(CC(=O)NC2CCN(CCc3ccccc3)CC2)CSc2ccccc21
InChIInChI=1S/C26H33N3O2S/c1-2-29-23-10-6-7-11-24(23)32-19-21(26(29)31)18-25(30)27-22-13-16-28(17-14-22)15-12-20-8-4-3-5-9-20/h3-11,21-22H,2,12-19H2,1H3,(H,27,30)
InChIKeyNITXZHGBZFODMW-UHFFFAOYSA-N
MW451.64 g/mol
LogP3.97
Rot. Bonds7

About 2-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide

2-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide (PubChem CID 139775470) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is 2-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
PubChem CID139775470
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Name2-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
SMILESCCN1C(=O)C(CC(=O)NC2CCN(CCc3ccccc3)CC2)CSc2ccccc21
InChIInChI=1S/C26H33N3O2S/c1-2-29-23-10-6-7-11-24(23)32-19-21(26(29)31)18-25(30)27-22-13-16-28(17-14-22)15-12-20-8-4-3-5-9-20/h3-11,21-22H,2,12-19H2,1H3,(H,27,30)
InChIKeyNITXZHGBZFODMW-UHFFFAOYSA-N
XLogP3.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 139775469
ethyl 2-[4-oxo-5-(2-phenylethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]acetate
CID 139775461
oxalic acid;bis(N-[1-(2-phenylethyl)piperidin-4-yl]propanamide)
CID 146470915
oxalic acid;N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 118877840
3-(3-oxo-1,4-benzothiazin-4-yl)-N-(1-propylpiperidin-4-yl)propanamide
CID 9293082
2-(cyclopropylmethylamino)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide;dihydrochloride
CID 119844580
N-(1-ethylpiperidin-4-yl)-4-phenylbutanamide
CID 17250229
(2S)-2-amino-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;dihydrochloride
CID 119844586
2-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(1-benzylpiperidin-4-yl)acetamide
CID 75490912
1-(4-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 10669985
2-[[1-(2-phenylethyl)piperidin-4-yl]amino]-N-propylacetamide
CID 119164761
2-[[1-(2-phenylethyl)piperidin-4-yl]amino]propanoic acid
CID 61499758

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide (CID 139775470) is 2-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide is CCN1C(=O)C(CC(=O)NC2CCN(CCc3ccccc3)CC2)CSc2ccccc21.
What is the InChIKey of 2-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide?
The InChIKey is NITXZHGBZFODMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-2-29-23-10-6-7-11-24(23)32-19-21(26(29)31)18-25(30)27-22-13-16-28(17-14-22)15-12-20-8-4-3-5-9-20/h3-11,21-22H,2,12-19H2,1H3,(H,27,30).
What are the key properties of 2-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide?
2-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide has a molecular weight of 451.64 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 139775470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).