2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone

C23H29N3O2S — CID 8587483

IUPAC2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESCOc1ccc(N2CCN(CC(=O)N3CC[C@H](C)Sc4ccccc43)CC2)cc1
InChIInChI=1S/C23H29N3O2S/c1-18-11-12-26(21-5-3-4-6-22(21)29-18)23(27)17-24-13-15-25(16-14-24)19-7-9-20(28-2)10-8-19/h3-10,18H,11-17H2,1-2H3/t18-/m0/s1
InChIKeyUJLMQDJEOKZGBW-SFHVURJKSA-N
MW411.57 g/mol
LogP3.73
Rot. Bonds4

About 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone

2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (PubChem CID 8587483) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
PubChem CID8587483
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESCOc1ccc(N2CCN(CC(=O)N3CC[C@H](C)Sc4ccccc43)CC2)cc1
InChIInChI=1S/C23H29N3O2S/c1-18-11-12-26(21-5-3-4-6-22(21)29-18)23(27)17-24-13-15-25(16-14-24)19-7-9-20(28-2)10-8-19/h3-10,18H,11-17H2,1-2H3/t18-/m0/s1
InChIKeyUJLMQDJEOKZGBW-SFHVURJKSA-N
XLogP3.73
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 8703557
methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8742080
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
N-[1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46445441
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]ethanone
CID 47087264
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 42913685
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 46564016
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 41132464
(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 16573661
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726654
2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46595563

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (CID 8587483) is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is COc1ccc(N2CCN(CC(=O)N3CC[C@H](C)Sc4ccccc43)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The InChIKey is UJLMQDJEOKZGBW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-18-11-12-26(21-5-3-4-6-22(21)29-18)23(27)17-24-13-15-25(16-14-24)19-7-9-20(28-2)10-8-19/h3-10,18H,11-17H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone has a molecular weight of 411.57 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is sourced from PubChem (CID 8587483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).