N-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide

C25H24N2O2S2 — CID 41139546

IUPACN-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCSc1ccc(CC(=O)N(Cc2ccccc2)c2nc3cc(OC)ccc3s2)cc1
InChIInChI=1S/C25H24N2O2S2/c1-3-30-21-12-9-18(10-13-21)15-24(28)27(17-19-7-5-4-6-8-19)25-26-22-16-20(29-2)11-14-23(22)31-25/h4-14,16H,3,15,17H2,1-2H3
InChIKeyDOTSPLBZRAYFGC-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.19
Rot. Bonds8

About N-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide

N-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41139546) has the molecular formula C25H24N2O2S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID41139546
Molecular FormulaC25H24N2O2S2
Molecular Weight448.61 g/mol
Exact Mass448.13
IUPAC NameN-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCSc1ccc(CC(=O)N(Cc2ccccc2)c2nc3cc(OC)ccc3s2)cc1
InChIInChI=1S/C25H24N2O2S2/c1-3-30-21-12-9-18(10-13-21)15-24(28)27(17-19-7-5-4-6-8-19)25-26-22-16-20(29-2)11-14-23(22)31-25/h4-14,16H,3,15,17H2,1-2H3
InChIKeyDOTSPLBZRAYFGC-UHFFFAOYSA-N
XLogP6.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320942
N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 40700357
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320960
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 52893645
N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7615785
N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324457
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615805
N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318961
N-benzyl-2-(4-ethylsulfanylphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 43989984
N-benzyl-4-ethylsulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 18581952
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319026
2-(4-ethylsulfonylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41127006

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of N-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 41139546) is N-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide is CCSc1ccc(CC(=O)N(Cc2ccccc2)c2nc3cc(OC)ccc3s2)cc1.
What is the InChIKey of N-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is DOTSPLBZRAYFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S2/c1-3-30-21-12-9-18(10-13-21)15-24(28)27(17-19-7-5-4-6-8-19)25-26-22-16-20(29-2)11-14-23(22)31-25/h4-14,16H,3,15,17H2,1-2H3.
What are the key properties of N-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide?
N-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 448.61 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-ethylsulfanylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41139546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).