2-N-benzyl-2-N-methyl-1-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide

C23H23N3O2S — CID 2545950

IUPAC2-N-benzyl-2-N-methyl-1-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C23H23N3O2S/c1-26(15-16-9-3-2-4-10-16)22(28)18-12-6-5-11-17(18)21(27)25-23-24-19-13-7-8-14-20(19)29-23/h2-6,9-12H,7-8,13-15H2,1H3,(H,24,25,27)
InChIKeyOBQCMAQUSJNOPU-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.55
Rot. Bonds5

About 2-N-benzyl-2-N-methyl-1-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide

2-N-benzyl-2-N-methyl-1-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide (PubChem CID 2545950) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-N-benzyl-2-N-methyl-1-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-benzyl-2-N-methyl-1-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
PubChem CID2545950
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name2-N-benzyl-2-N-methyl-1-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccccc1C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C23H23N3O2S/c1-26(15-16-9-3-2-4-10-16)22(28)18-12-6-5-11-17(18)21(27)25-23-24-19-13-7-8-14-20(19)29-23/h2-6,9-12H,7-8,13-15H2,1H3,(H,24,25,27)
InChIKeyOBQCMAQUSJNOPU-UHFFFAOYSA-N
XLogP4.55
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(ethylamino)benzamide
CID 62176858
2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5107128
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzamide
CID 75413256
1-benzyl-1-(2-methoxyethyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
CID 112825086
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 5140427
4-[benzyl(propan-2-yl)sulfamoyl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 43947094
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide
CID 60571613
2,3-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 105381051
N-[2-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 47070902
1-[(2-fluorophenyl)methyl]-1-methyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
CID 112825177
1-benzyl-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridazine-3-carboxamide
CID 2482039
3-amino-2-chloro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 115930466

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-2-N-methyl-1-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide?
The IUPAC name of 2-N-benzyl-2-N-methyl-1-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide (CID 2545950) is 2-N-benzyl-2-N-methyl-1-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 2-N-benzyl-2-N-methyl-1-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide?
The canonical SMILES for 2-N-benzyl-2-N-methyl-1-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide is CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 2-N-benzyl-2-N-methyl-1-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide?
The InChIKey is OBQCMAQUSJNOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-26(15-16-9-3-2-4-10-16)22(28)18-12-6-5-11-17(18)21(27)25-23-24-19-13-7-8-14-20(19)29-23/h2-6,9-12H,7-8,13-15H2,1H3,(H,24,25,27).
What are the key properties of 2-N-benzyl-2-N-methyl-1-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide?
2-N-benzyl-2-N-methyl-1-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide has a molecular weight of 405.52 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-2-N-methyl-1-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 2545950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).