4-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C30H33N3O2S — CID 43999387

IUPAC4-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCc1cc(C)c2nc(N(CCCN3CCOCC3)C(=O)c3ccc(Cc4ccccc4)cc3)sc2c1
InChIInChI=1S/C30H33N3O2S/c1-22-19-23(2)28-27(20-22)36-30(31-28)33(14-6-13-32-15-17-35-18-16-32)29(34)26-11-9-25(10-12-26)21-24-7-4-3-5-8-24/h3-5,7-12,19-20H,6,13-18,21H2,1-2H3
InChIKeyIOTNRAINQMKHCW-UHFFFAOYSA-N
MW499.68 g/mol
LogP5.87
Rot. Bonds8

About 4-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

4-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999387) has the molecular formula C30H33N3O2S and a molecular weight of 499.68 g/mol. Its IUPAC name is 4-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name4-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID43999387
Molecular FormulaC30H33N3O2S
Molecular Weight499.68 g/mol
Exact Mass499.23
IUPAC Name4-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCc1cc(C)c2nc(N(CCCN3CCOCC3)C(=O)c3ccc(Cc4ccccc4)cc3)sc2c1
InChIInChI=1S/C30H33N3O2S/c1-22-19-23(2)28-27(20-22)36-30(31-28)33(14-6-13-32-15-17-35-18-16-32)29(34)26-11-9-25(10-12-26)21-24-7-4-3-5-8-24/h3-5,7-12,19-20H,6,13-18,21H2,1-2H3
InChIKeyIOTNRAINQMKHCW-UHFFFAOYSA-N
XLogP5.87
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998513
4-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998831
4-acetyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29138346
2,4-dichloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072290
4-benzoyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999845
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)naphthalene-1-carboxamide
CID 29138372
3-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44932557
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44935950
4-benzoyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998855
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 29159803
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936960
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide
CID 29138386

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 4-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999387) is 4-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 4-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 4-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is Cc1cc(C)c2nc(N(CCCN3CCOCC3)C(=O)c3ccc(Cc4ccccc4)cc3)sc2c1.
What is the InChIKey of 4-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is IOTNRAINQMKHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2S/c1-22-19-23(2)28-27(20-22)36-30(31-28)33(14-6-13-32-15-17-35-18-16-32)29(34)26-11-9-25(10-12-26)21-24-7-4-3-5-8-24/h3-5,7-12,19-20H,6,13-18,21H2,1-2H3.
What are the key properties of 4-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
4-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 499.68 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).