1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone

C25H33N3OS+2 — CID 8544704

IUPAC1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone
SMILESC[C@@H]1CCN(C(=O)C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccccc2S1
InChIInChI=1S/C25H31N3OS/c1-21-13-15-28(23-11-5-6-12-24(23)30-21)25(29)20-27-18-16-26(17-19-27)14-7-10-22-8-3-2-4-9-22/h2-12,21H,13-20H2,1H3/p+2/b10-7+/t21-/m1/s1
InChIKeyGJSZJCWXTDDJFC-TYOLEZHBSA-P
MW423.63 g/mol
LogP1.40
Rot. Bonds5

About 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone

1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone (PubChem CID 8544704) has the molecular formula C25H33N3OS+2 and a molecular weight of 423.63 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone
PubChem CID8544704
Molecular FormulaC25H33N3OS+2
Molecular Weight423.63 g/mol
Exact Mass423.23
IUPAC Name1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone
SMILESC[C@@H]1CCN(C(=O)C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccccc2S1
InChIInChI=1S/C25H31N3OS/c1-21-13-15-28(23-11-5-6-12-24(23)30-21)25(29)20-27-18-16-26(17-19-27)14-7-10-22-8-3-2-4-9-22/h2-12,21H,13-20H2,1H3/p+2/b10-7+/t21-/m1/s1
InChIKeyGJSZJCWXTDDJFC-TYOLEZHBSA-P
XLogP1.40
TPSA29.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.63
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742079
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 8544705
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 8687396
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
(4R)-4-methyl-5-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8549297
2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46800871
(3S)-2-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxamide
CID 11943972
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767108
1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 18206623
3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42898324
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] carbamimidothioate
CID 36521926
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 11929378

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone (CID 8544704) is 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone is C[C@@H]1CCN(C(=O)C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccccc2S1.
What is the InChIKey of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone?
The InChIKey is GJSZJCWXTDDJFC-TYOLEZHBSA-P. The full InChI is InChI=1S/C25H31N3OS/c1-21-13-15-28(23-11-5-6-12-24(23)30-21)25(29)20-27-18-16-26(17-19-27)14-7-10-22-8-3-2-4-9-22/h2-12,21H,13-20H2,1H3/p+2/b10-7+/t21-/m1/s1.
What are the key properties of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone?
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone has a molecular weight of 423.63 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone is sourced from PubChem (CID 8544704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).