4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C25H30ClN3O2S — CID 43998694

IUPAC4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C25H30ClN3O2S/c1-25(2,3)19-10-8-18(9-11-19)23(30)29(13-5-12-28-14-16-31-17-15-28)24-27-22-20(26)6-4-7-21(22)32-24/h4,6-11H,5,12-17H2,1-3H3
InChIKeyCFHJICVZEHCXMQ-UHFFFAOYSA-N
MW472.05 g/mol
LogP5.62
Rot. Bonds6

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

4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43998694) has the molecular formula C25H30ClN3O2S and a molecular weight of 472.05 g/mol. Its IUPAC name is 4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID43998694
Molecular FormulaC25H30ClN3O2S
Molecular Weight472.05 g/mol
Exact Mass471.17
IUPAC Name4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C25H30ClN3O2S/c1-25(2,3)19-10-8-18(9-11-19)23(30)29(13-5-12-28-14-16-31-17-15-28)24-27-22-20(26)6-4-7-21(22)32-24/h4,6-11H,5,12-17H2,1-3H3
InChIKeyCFHJICVZEHCXMQ-UHFFFAOYSA-N
XLogP5.62
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.05
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999805
N-(4-chloro-1,3-benzothiazol-2-yl)-4-cyano-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069502
4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137466
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934696
4-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29068895
N-(4-chloro-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide
CID 18583090
N-(4-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583109
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride
CID 44934758
2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069473
N-(4-chloro-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934761
N-(4-chloro-1,3-benzothiazol-2-yl)-3-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-5-carboxamide
CID 30851392
N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934742

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 43998694) is 4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is CC(C)(C)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(Cl)cccc3s2)cc1.
What is the InChIKey of 4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is CFHJICVZEHCXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2S/c1-25(2,3)19-10-8-18(9-11-19)23(30)29(13-5-12-28-14-16-31-17-15-28)24-27-22-20(26)6-4-7-21(22)32-24/h4,6-11H,5,12-17H2,1-3H3.
What are the key properties of 4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 472.05 g/mol, XLogP of 5.62, 6 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-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43998694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).