4-oxo-N-[1-(3-phenylpropyl)piperidin-4-yl]-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide

C24H29N3O2S — CID 139763443

IUPAC4-oxo-N-[1-(3-phenylpropyl)piperidin-4-yl]-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide
SMILESO=C1CC(C(=O)NC2CCN(CCCc3ccccc3)CC2)Sc2ccccc2N1
InChIInChI=1S/C24H29N3O2S/c28-23-17-22(30-21-11-5-4-10-20(21)26-23)24(29)25-19-12-15-27(16-13-19)14-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,19,22H,6,9,12-17H2,(H,25,29)(H,26,28)
InChIKeyXNEVGOKMGFZMAC-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.70
Rot. Bonds6

About 4-oxo-N-[1-(3-phenylpropyl)piperidin-4-yl]-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide

4-oxo-N-[1-(3-phenylpropyl)piperidin-4-yl]-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide (PubChem CID 139763443) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 4-oxo-N-[1-(3-phenylpropyl)piperidin-4-yl]-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[1-(3-phenylpropyl)piperidin-4-yl]-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide
PubChem CID139763443
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name4-oxo-N-[1-(3-phenylpropyl)piperidin-4-yl]-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide
SMILESO=C1CC(C(=O)NC2CCN(CCCc3ccccc3)CC2)Sc2ccccc2N1
InChIInChI=1S/C24H29N3O2S/c28-23-17-22(30-21-11-5-4-10-20(21)26-23)24(29)25-19-12-15-27(16-13-19)14-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,19,22H,6,9,12-17H2,(H,25,29)(H,26,28)
InChIKeyXNEVGOKMGFZMAC-UHFFFAOYSA-N
XLogP3.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[1-(3-phenylpropyl)piperidin-4-yl]benzamide
CID 34799426
[(3R)-1-(3-phenylpropyl)pyrrolidin-3-yl]carbamic acid
CID 154457780
N-cyclopropyl-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-3-carboxamide
CID 45232924
1-(4-phenylbutyl)-N-(3-phenylpropyl)piperidin-4-amine
CID 24786198
N-(1-benzylpiperidin-4-yl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 53181864
methyl 1-(4-phenylbutyl)piperidine-4-carboxylate
CID 114334475
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
N-(1-methylpiperidin-4-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 30837864
4-methyl-1-(4-phenylbutyl)piperidine
CID 118534913
N-(cyclopropylmethyl)-1-(3-phenylpropyl)piperidin-4-amine
CID 24731541
N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 171328429

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[1-(3-phenylpropyl)piperidin-4-yl]-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide?
The IUPAC name of 4-oxo-N-[1-(3-phenylpropyl)piperidin-4-yl]-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide (CID 139763443) is 4-oxo-N-[1-(3-phenylpropyl)piperidin-4-yl]-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide.
What is the SMILES notation for 4-oxo-N-[1-(3-phenylpropyl)piperidin-4-yl]-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide?
The canonical SMILES for 4-oxo-N-[1-(3-phenylpropyl)piperidin-4-yl]-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide is O=C1CC(C(=O)NC2CCN(CCCc3ccccc3)CC2)Sc2ccccc2N1.
What is the InChIKey of 4-oxo-N-[1-(3-phenylpropyl)piperidin-4-yl]-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide?
The InChIKey is XNEVGOKMGFZMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c28-23-17-22(30-21-11-5-4-10-20(21)26-23)24(29)25-19-12-15-27(16-13-19)14-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,19,22H,6,9,12-17H2,(H,25,29)(H,26,28).
What are the key properties of 4-oxo-N-[1-(3-phenylpropyl)piperidin-4-yl]-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide?
4-oxo-N-[1-(3-phenylpropyl)piperidin-4-yl]-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[1-(3-phenylpropyl)piperidin-4-yl]-3,5-dihydro-2H-1,5-benzothiazepine-2-carboxamide is sourced from PubChem (CID 139763443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).