(4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone

C22H27N3O2S — CID 59371206

IUPAC(4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
SMILESCOc1ccc2c(c1)CN(C(=O)N1CCN(Cc3ccccc3)CC1)CCS2
InChIInChI=1S/C22H27N3O2S/c1-27-20-7-8-21-19(15-20)17-25(13-14-28-21)22(26)24-11-9-23(10-12-24)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16-17H2,1H3
InChIKeyQUPCEZDXDPUHCA-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.54
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone

(4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone (PubChem CID 59371206) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
PubChem CID59371206
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name(4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
SMILESCOc1ccc2c(c1)CN(C(=O)N1CCN(Cc3ccccc3)CC1)CCS2
InChIInChI=1S/C22H27N3O2S/c1-27-20-7-8-21-19(15-20)17-25(13-14-28-21)22(26)24-11-9-23(10-12-24)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16-17H2,1H3
InChIKeyQUPCEZDXDPUHCA-UHFFFAOYSA-N
XLogP3.54
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone with MolForge

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Related Compounds

3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 170236670
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 163494339
[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate
CID 24762406
2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol
CID 147421486
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate
CID 25144728
7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine
CID 59264472
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
4-[[3-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine
CID 123454909
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone (CID 59371206) is (4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone is COc1ccc2c(c1)CN(C(=O)N1CCN(Cc3ccccc3)CC1)CCS2.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone?
The InChIKey is QUPCEZDXDPUHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-27-20-7-8-21-19(15-20)17-25(13-14-28-21)22(26)24-11-9-23(10-12-24)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16-17H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone?
(4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone has a molecular weight of 397.54 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone is sourced from PubChem (CID 59371206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).