N-benzyl-2-(4-ethylsulfanylphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide

C27H28N2OS2 — CID 43989984

IUPACN-benzyl-2-(4-ethylsulfanylphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
SMILESCCSc1ccc(CC(=O)N(Cc2ccccc2)c2nc3c(C(C)C)cccc3s2)cc1
InChIInChI=1S/C27H28N2OS2/c1-4-31-22-15-13-20(14-16-22)17-25(30)29(18-21-9-6-5-7-10-21)27-28-26-23(19(2)3)11-8-12-24(26)32-27/h5-16,19H,4,17-18H2,1-3H3
InChIKeyUGJAIOQBQKKVAT-UHFFFAOYSA-N
MW460.67 g/mol
LogP7.31
Rot. Bonds8

About N-benzyl-2-(4-ethylsulfanylphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide

N-benzyl-2-(4-ethylsulfanylphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 43989984) has the molecular formula C27H28N2OS2 and a molecular weight of 460.67 g/mol. Its IUPAC name is N-benzyl-2-(4-ethylsulfanylphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-ethylsulfanylphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
PubChem CID43989984
Molecular FormulaC27H28N2OS2
Molecular Weight460.67 g/mol
Exact Mass460.16
IUPAC NameN-benzyl-2-(4-ethylsulfanylphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
SMILESCCSc1ccc(CC(=O)N(Cc2ccccc2)c2nc3c(C(C)C)cccc3s2)cc1
InChIInChI=1S/C27H28N2OS2/c1-4-31-22-15-13-20(14-16-22)17-25(30)29(18-21-9-6-5-7-10-21)27-28-26-23(19(2)3)11-8-12-24(26)32-27/h5-16,19H,4,17-18H2,1-3H3
InChIKeyUGJAIOQBQKKVAT-UHFFFAOYSA-N
XLogP7.31
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.67
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylsulfanylphenyl)-N-(furan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16939020
N-benzyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)acetamide
CID 43990108
N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16939048
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)acetamide
CID 43990111
N-benzyl-4-methyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 43989882
N-(furan-2-ylmethyl)-2-naphthalen-2-yl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16849781
N-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 41139546
2-(4-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 16939199
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 41109949
N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16939023
N-benzyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41146462
N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide
CID 43989979

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-ethylsulfanylphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of N-benzyl-2-(4-ethylsulfanylphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide (CID 43989984) is N-benzyl-2-(4-ethylsulfanylphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(4-ethylsulfanylphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-benzyl-2-(4-ethylsulfanylphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide is CCSc1ccc(CC(=O)N(Cc2ccccc2)c2nc3c(C(C)C)cccc3s2)cc1.
What is the InChIKey of N-benzyl-2-(4-ethylsulfanylphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is UGJAIOQBQKKVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2OS2/c1-4-31-22-15-13-20(14-16-22)17-25(30)29(18-21-9-6-5-7-10-21)27-28-26-23(19(2)3)11-8-12-24(26)32-27/h5-16,19H,4,17-18H2,1-3H3.
What are the key properties of N-benzyl-2-(4-ethylsulfanylphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide?
N-benzyl-2-(4-ethylsulfanylphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 460.67 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-ethylsulfanylphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 43989984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).