N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide

C25H26N2O2S2 — CID 16839098

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCc1ccc(C)c2sc(N(Cc3ccco3)C(=O)Cc3ccc(SC(C)C)cc3)nc12
InChIInChI=1S/C25H26N2O2S2/c1-16(2)30-21-11-9-19(10-12-21)14-22(28)27(15-20-6-5-13-29-20)25-26-23-17(3)7-8-18(4)24(23)31-25/h5-13,16H,14-15H2,1-4H3
InChIKeyOJEZNCFUDSRCOE-UHFFFAOYSA-N
MW450.63 g/mol
LogP6.78
Rot. Bonds7

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide (PubChem CID 16839098) has the molecular formula C25H26N2O2S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
PubChem CID16839098
Molecular FormulaC25H26N2O2S2
Molecular Weight450.63 g/mol
Exact Mass450.14
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
SMILESCc1ccc(C)c2sc(N(Cc3ccco3)C(=O)Cc3ccc(SC(C)C)cc3)nc12
InChIInChI=1S/C25H26N2O2S2/c1-16(2)30-21-11-9-19(10-12-21)14-22(28)27(15-20-6-5-13-29-20)25-26-23-17(3)7-8-18(4)24(23)31-25/h5-13,16H,14-15H2,1-4H3
InChIKeyOJEZNCFUDSRCOE-UHFFFAOYSA-N
XLogP6.78
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 16838510
2-(1,3-benzodioxol-5-yl)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)acetamide
CID 41108725
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16839106
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16839097
2-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30710060
2-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41108731
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 8718598
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-phenylacetamide
CID 30712031
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-propan-2-ylsulfonylbenzamide
CID 30710535
2-(4-ethylsulfanylphenyl)-N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16939020
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)acetamide
CID 43990074
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 41363044

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide (CID 16839098) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide is Cc1ccc(C)c2sc(N(Cc3ccco3)C(=O)Cc3ccc(SC(C)C)cc3)nc12.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
The InChIKey is OJEZNCFUDSRCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S2/c1-16(2)30-21-11-9-19(10-12-21)14-22(28)27(15-20-6-5-13-29-20)25-26-23-17(3)7-8-18(4)24(23)31-25/h5-13,16H,14-15H2,1-4H3.
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide has a molecular weight of 450.63 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide is sourced from PubChem (CID 16839098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).