(6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

C28H29N3OS — CID 22434795

IUPAC(6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCC1=Nc2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C28H29N3OS/c1-18-8-10-26-23(16-18)21(4)29-24-17-22(9-11-27(24)33-26)28(32)31-14-12-30(13-15-31)25-7-5-6-19(2)20(25)3/h5-11,16-17H,12-15H2,1-4H3
InChIKeySFALXRFDUPHAJM-UHFFFAOYSA-N
MW455.63 g/mol
LogP6.18
Rot. Bonds2

About (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

(6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 22434795) has the molecular formula C28H29N3OS and a molecular weight of 455.63 g/mol. Its IUPAC name is (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID22434795
Molecular FormulaC28H29N3OS
Molecular Weight455.63 g/mol
Exact Mass455.20
IUPAC Name(6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCC1=Nc2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C28H29N3OS/c1-18-8-10-26-23(16-18)21(4)29-24-17-22(9-11-27(24)33-26)28(32)31-14-12-30(13-15-31)25-7-5-6-19(2)20(25)3/h5-11,16-17H,12-15H2,1-4H3
InChIKeySFALXRFDUPHAJM-UHFFFAOYSA-N
XLogP6.18
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(3-amino-4-methylphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28723517
(6-ethyl-8-methylbenzo[b][1,4]benzothiazepin-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 22434831
(3,5-dichlorophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 26881725
(8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 22434743
[4-(3-methoxyphenyl)piperazin-1-yl]-(8-methyl-6-propylbenzo[b][1,4]benzothiazepin-3-yl)methanone
CID 20851279
(5,6-dichloro-3-pyridinyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102498
1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102399
(4-aminophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28722555
(4-bromophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1221745
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 17471283
(2-amino-4-pyridinyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 110854415
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636

Frequently Asked Questions

What is the IUPAC name of (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 22434795) is (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is CC1=Nc2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2Sc2ccc(C)cc21.
What is the InChIKey of (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is SFALXRFDUPHAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3OS/c1-18-8-10-26-23(16-18)21(4)29-24-17-22(9-11-27(24)33-26)28(32)31-14-12-30(13-15-31)25-7-5-6-19(2)20(25)3/h5-11,16-17H,12-15H2,1-4H3.
What are the key properties of (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
(6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 455.63 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 22434795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).