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

C24H31N3O2S — CID 8703557

IUPAC2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESCCOc1ccccc1N1CCN(CC(=O)N2CC[C@H](C)Sc3ccccc32)CC1
InChIInChI=1S/C24H31N3O2S/c1-3-29-22-10-6-4-8-20(22)26-16-14-25(15-17-26)18-24(28)27-13-12-19(2)30-23-11-7-5-9-21(23)27/h4-11,19H,3,12-18H2,1-2H3/t19-/m0/s1
InChIKeyZWHXYJJVBFPNFF-IBGZPJMESA-N
MW425.60 g/mol
LogP4.12
Rot. Bonds5

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

2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (PubChem CID 8703557) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone.

Molecular Properties

Compound Name2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
PubChem CID8703557
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESCCOc1ccccc1N1CCN(CC(=O)N2CC[C@H](C)Sc3ccccc32)CC1
InChIInChI=1S/C24H31N3O2S/c1-3-29-22-10-6-4-8-20(22)26-16-14-25(15-17-26)18-24(28)27-13-12-19(2)30-23-11-7-5-9-21(23)27/h4-11,19H,3,12-18H2,1-2H3/t19-/m0/s1
InChIKeyZWHXYJJVBFPNFF-IBGZPJMESA-N
XLogP4.12
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide
CID 55462539
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 8587483
methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8742080
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78782303
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 8703661
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
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The IUPAC name of 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (CID 8703557) is 2-[4-(2-ethoxyphenyl)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-(2-ethoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The canonical SMILES for 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is CCOc1ccccc1N1CCN(CC(=O)N2CC[C@H](C)Sc3ccccc32)CC1.
What is the InChIKey of 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The InChIKey is ZWHXYJJVBFPNFF-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-3-29-22-10-6-4-8-20(22)26-16-14-25(15-17-26)18-24(28)27-13-12-19(2)30-23-11-7-5-9-21(23)27/h4-11,19H,3,12-18H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone has a molecular weight of 425.60 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is sourced from PubChem (CID 8703557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).