4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide

C25H31N3O2S — CID 29137466

IUPAC4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(C(C)(C)C)cc3)nc12
InChIInChI=1S/C25H31N3O2S/c1-18-6-5-7-21-22(18)26-24(31-21)28(13-12-27-14-16-30-17-15-27)23(29)19-8-10-20(11-9-19)25(2,3)4/h5-11H,12-17H2,1-4H3
InChIKeyVEQGGUMKFSXTAP-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.88
Rot. Bonds5

About 4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide

4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 29137466) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID29137466
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(C(C)(C)C)cc3)nc12
InChIInChI=1S/C25H31N3O2S/c1-18-6-5-7-21-22(18)26-24(31-21)28(13-12-27-14-16-30-17-15-27)23(29)19-8-10-20(11-9-19)25(2,3)4/h5-11H,12-17H2,1-4H3
InChIKeyVEQGGUMKFSXTAP-UHFFFAOYSA-N
XLogP4.88
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998694
4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900165
4-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998513
N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622447
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
CID 29068658
4-tert-butyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999805
4-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44946611
4-acetyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137701
4-acetyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29138346
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900552
3-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934292
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide
CID 18583040

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide (CID 29137466) is 4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide is Cc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(C(C)(C)C)cc3)nc12.
What is the InChIKey of 4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is VEQGGUMKFSXTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-18-6-5-7-21-22(18)26-24(31-21)28(13-12-27-14-16-30-17-15-27)23(29)19-8-10-20(11-9-19)25(2,3)4/h5-11H,12-17H2,1-4H3.
What are the key properties of 4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 437.61 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 29137466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).