1-(4-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one

C25H33N3OS — CID 10669985

IUPAC1-(4-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
SMILESCC1CCSc2ccccc2N1C(=O)CCN1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H33N3OS/c1-21-13-20-30-24-10-6-5-9-23(24)28(21)25(29)12-15-27-18-16-26(17-19-27)14-11-22-7-3-2-4-8-22/h2-10,21H,11-20H2,1H3
InChIKeyNCUSSRYNBZEKQX-UHFFFAOYSA-N
MW423.63 g/mol
LogP4.15
Rot. Bonds6

About 1-(4-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one

1-(4-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one (PubChem CID 10669985) has the molecular formula C25H33N3OS and a molecular weight of 423.63 g/mol. Its IUPAC name is 1-(4-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
PubChem CID10669985
Molecular FormulaC25H33N3OS
Molecular Weight423.63 g/mol
Exact Mass423.23
IUPAC Name1-(4-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
SMILESCC1CCSc2ccccc2N1C(=O)CCN1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H33N3OS/c1-21-13-20-30-24-10-6-5-9-23(24)28(21)25(29)12-15-27-18-16-26(17-19-27)14-11-22-7-3-2-4-8-22/h2-10,21H,11-20H2,1H3
InChIKeyNCUSSRYNBZEKQX-UHFFFAOYSA-N
XLogP4.15
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.63
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 7330983
3-[4-(2-phenylethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982352
1-(4-methylpiperidin-1-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 134032072
3-(4-benzylpiperidin-1-yl)-1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one;ethane
CID 142958704
3-[3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 9488494
2-(5-ethyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 139775470
1-(2-phenylethyl)piperidine-3,4-dicarboxylic acid
CID 115918716
1-[1-(2-phenylethyl)piperidin-4-yl]propan-2-one
CID 91066531
(3S)-3-[4-(2-phenylethyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
CID 95986453
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 17472513
1-[1-(2-phenylethyl)piperidin-4-yl]ethanol
CID 103656947
2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]benzoic acid
CID 15289956

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(4-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one (CID 10669985) is 1-(4-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(4-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(4-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one is CC1CCSc2ccccc2N1C(=O)CCN1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 1-(4-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is NCUSSRYNBZEKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3OS/c1-21-13-20-30-24-10-6-5-9-23(24)28(21)25(29)12-15-27-18-16-26(17-19-27)14-11-22-7-3-2-4-8-22/h2-10,21H,11-20H2,1H3.
What are the key properties of 1-(4-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one?
1-(4-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 423.63 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 10669985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).