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

C22H25N3O2S2 — CID 29271025

IUPAC3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
SMILESCSc1cccc2sc(N(CCN3CCOCC3)C(=O)c3cccc(C)c3)nc12
InChIInChI=1S/C22H25N3O2S2/c1-16-5-3-6-17(15-16)21(26)25(10-9-24-11-13-27-14-12-24)22-23-20-18(28-2)7-4-8-19(20)29-22/h3-8,15H,9-14H2,1-2H3
InChIKeyFUDNYYBWFAPEFU-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.31
Rot. Bonds6

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

3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 29271025) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID29271025
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
SMILESCSc1cccc2sc(N(CCN3CCOCC3)C(=O)c3cccc(C)c3)nc12
InChIInChI=1S/C22H25N3O2S2/c1-16-5-3-6-17(15-16)21(26)25(10-9-24-11-13-27-14-12-24)22-23-20-18(28-2)7-4-8-19(20)29-22/h3-8,15H,9-14H2,1-2H3
InChIKeyFUDNYYBWFAPEFU-UHFFFAOYSA-N
XLogP4.31
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44946611
3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29277985
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29277849
3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44946721
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622225
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride
CID 44946619
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride
CID 44946746
N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622447
3-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 25319351
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 18583161
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 7622457
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)quinoxaline-6-carboxamide
CID 43997985

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide (CID 29271025) is 3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide is CSc1cccc2sc(N(CCN3CCOCC3)C(=O)c3cccc(C)c3)nc12.
What is the InChIKey of 3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is FUDNYYBWFAPEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-16-5-3-6-17(15-16)21(26)25(10-9-24-11-13-27-14-12-24)22-23-20-18(28-2)7-4-8-19(20)29-22/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 427.60 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 29271025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).