2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide

C26H25N3O4S2 — CID 2331045

IUPAC2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4cc(S(=O)(=O)N5CCOCC5)ccc4C)cc3)sc2c1
InChIInChI=1S/C26H25N3O4S2/c1-17-3-10-23-24(15-17)34-26(28-23)19-5-7-20(8-6-19)27-25(30)22-16-21(9-4-18(22)2)35(31,32)29-11-13-33-14-12-29/h3-10,15-16H,11-14H2,1-2H3,(H,27,30)
InChIKeyWARGWCMZNCKWRN-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.85
Rot. Bonds5

About 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide

2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide (PubChem CID 2331045) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide
PubChem CID2331045
Molecular FormulaC26H25N3O4S2
Molecular Weight507.64 g/mol
Exact Mass507.13
IUPAC Name2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4cc(S(=O)(=O)N5CCOCC5)ccc4C)cc3)sc2c1
InChIInChI=1S/C26H25N3O4S2/c1-17-3-10-23-24(15-17)34-26(28-23)19-5-7-20(8-6-19)27-25(30)22-16-21(9-4-18(22)2)35(31,32)29-11-13-33-14-12-29/h3-10,15-16H,11-14H2,1-2H3,(H,27,30)
InChIKeyWARGWCMZNCKWRN-UHFFFAOYSA-N
XLogP4.85
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-morpholin-4-ylsulfonyl-N-(4-phenylphenyl)benzamide
CID 2676901
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22197212
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]morpholine-4-carboxamide
CID 3261830
2-methyl-5-morpholin-4-ylsulfonyl-N-pyridin-4-ylbenzamide
CID 25162643
2-methyl-N-(4-morpholin-4-ylphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 2111262
2-methyl-5-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 9395287
3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid
CID 23761201
2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 24636464
2,6-dimethyl-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)quinoline-3-carboxamide
CID 55466253
2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 26243825
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 23795595
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 1371086

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide (CID 2331045) is 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide is Cc1ccc2nc(-c3ccc(NC(=O)c4cc(S(=O)(=O)N5CCOCC5)ccc4C)cc3)sc2c1.
What is the InChIKey of 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide?
The InChIKey is WARGWCMZNCKWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-17-3-10-23-24(15-17)34-26(28-23)19-5-7-20(8-6-19)27-25(30)22-16-21(9-4-18(22)2)35(31,32)29-11-13-33-14-12-29/h3-10,15-16H,11-14H2,1-2H3,(H,27,30).
What are the key properties of 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide?
2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide has a molecular weight of 507.64 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 2331045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).