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

C29H31N3O2S — CID 43998513

IUPAC4-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(Cc4ccccc4)cc3)nc12
InChIInChI=1S/C29H31N3O2S/c1-22-7-5-10-26-27(22)30-29(35-26)32(16-6-15-31-17-19-34-20-18-31)28(33)25-13-11-24(12-14-25)21-23-8-3-2-4-9-23/h2-5,7-14H,6,15-21H2,1H3
InChIKeyJAUNOTMGEAFSMW-UHFFFAOYSA-N
MW485.65 g/mol
LogP5.56
Rot. Bonds8

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

4-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43998513) has the molecular formula C29H31N3O2S and a molecular weight of 485.65 g/mol. Its IUPAC name is 4-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name4-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID43998513
Molecular FormulaC29H31N3O2S
Molecular Weight485.65 g/mol
Exact Mass485.21
IUPAC Name4-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(Cc4ccccc4)cc3)nc12
InChIInChI=1S/C29H31N3O2S/c1-22-7-5-10-26-27(22)30-29(35-26)32(16-6-15-31-17-19-34-20-18-31)28(33)25-13-11-24(12-14-25)21-23-8-3-2-4-9-23/h2-5,7-14H,6,15-21H2,1H3
InChIKeyJAUNOTMGEAFSMW-UHFFFAOYSA-N
XLogP5.56
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999387
4-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998831
4-tert-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137466
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-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
CID 29068658
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 7615538
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615556
4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900165
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenoxyacetamide;hydrochloride
CID 18581629
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
CID 43998597
4-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29068895
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936960

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 4-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 43998513) is 4-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 4-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 4-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is Cc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(Cc4ccccc4)cc3)nc12.
What is the InChIKey of 4-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is JAUNOTMGEAFSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2S/c1-22-7-5-10-26-27(22)30-29(35-26)32(16-6-15-31-17-19-34-20-18-31)28(33)25-13-11-24(12-14-25)21-23-8-3-2-4-9-23/h2-5,7-14H,6,15-21H2,1H3.
What are the key properties of 4-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
4-benzyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 485.65 g/mol, XLogP of 5.56, 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-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43998513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).