N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide

C26H26N4OS — CID 11316678

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4cccc(N5CCN(C)CC5)c4)cc3)sc2c1
InChIInChI=1S/C26H26N4OS/c1-18-6-11-23-24(16-18)32-26(28-23)19-7-9-21(10-8-19)27-25(31)20-4-3-5-22(17-20)30-14-12-29(2)13-15-30/h3-11,16-17H,12-15H2,1-2H3,(H,27,31)
InChIKeyHSPDPLUGGAVLFL-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.28
Rot. Bonds4

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide (PubChem CID 11316678) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide
PubChem CID11316678
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4cccc(N5CCN(C)CC5)c4)cc3)sc2c1
InChIInChI=1S/C26H26N4OS/c1-18-6-11-23-24(16-18)32-26(28-23)19-7-9-21(10-8-19)27-25(31)20-4-3-5-22(17-20)30-14-12-29(2)13-15-30/h3-11,16-17H,12-15H2,1-2H3,(H,27,31)
InChIKeyHSPDPLUGGAVLFL-UHFFFAOYSA-N
XLogP5.28
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1102694
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 108792592
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 780722
4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983
4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1126404
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide
CID 26844623
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]naphthalene-1-carboxamide
CID 3100049
3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide
CID 154464144
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 2514088
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 31527069
3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 91217889

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide (CID 11316678) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide is Cc1ccc2nc(-c3ccc(NC(=O)c4cccc(N5CCN(C)CC5)c4)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is HSPDPLUGGAVLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-18-6-11-23-24(16-18)32-26(28-23)19-7-9-21(10-8-19)27-25(31)20-4-3-5-22(17-20)30-14-12-29(2)13-15-30/h3-11,16-17H,12-15H2,1-2H3,(H,27,31).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 442.59 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 11316678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).