(8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

C27H26ClN3OS — CID 22434743

IUPAC(8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCC1=Nc2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C27H26ClN3OS/c1-17-5-4-6-22(13-17)31-12-11-30(16-18(31)2)27(32)20-7-9-26-24(14-20)29-19(3)23-15-21(28)8-10-25(23)33-26/h4-10,13-15,18H,11-12,16H2,1-3H3
InChIKeyVRWUWVPCMOFMNE-UHFFFAOYSA-N
MW476.05 g/mol
LogP6.60
Rot. Bonds2

About (8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone

(8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 22434743) has the molecular formula C27H26ClN3OS and a molecular weight of 476.05 g/mol. Its IUPAC name is (8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID22434743
Molecular FormulaC27H26ClN3OS
Molecular Weight476.05 g/mol
Exact Mass475.15
IUPAC Name(8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCC1=Nc2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C27H26ClN3OS/c1-17-5-4-6-22(13-17)31-12-11-30(16-18(31)2)27(32)20-7-9-26-24(14-20)29-19(3)23-15-21(28)8-10-25(23)33-26/h4-10,13-15,18H,11-12,16H2,1-3H3
InChIKeyVRWUWVPCMOFMNE-UHFFFAOYSA-N
XLogP6.60
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.05
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 92502211
[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 22575697
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
(6,8-dimethylbenzo[b][1,4]benzothiazepin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 22434795
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279
5-[(3-chlorophenyl)methyl]-3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 98227806
(1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 92711839
N-(5-chloro-2-methylphenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 3330309
[2,3-bis(furan-2-yl)quinoxalin-6-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 3420548
3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 3796874
[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 53037672

Frequently Asked Questions

What is the IUPAC name of (8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (CID 22434743) is (8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is CC1=Nc2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc2Sc2ccc(Cl)cc21.
What is the InChIKey of (8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is VRWUWVPCMOFMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3OS/c1-17-5-4-6-22(13-17)31-12-11-30(16-18(31)2)27(32)20-7-9-26-24(14-20)29-19(3)23-15-21(28)8-10-25(23)33-26/h4-10,13-15,18H,11-12,16H2,1-3H3.
What are the key properties of (8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
(8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 476.05 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-6-methylbenzo[b][1,4]benzothiazepin-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 22434743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).