N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide

C25H24N2O2S2 — CID 41110331

IUPACN-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCCOc1ccc2nc(N(Cc3ccccc3)C(=O)CSc3ccc(C)cc3)sc2c1
InChIInChI=1S/C25H24N2O2S2/c1-3-29-20-11-14-22-23(15-20)31-25(26-22)27(16-19-7-5-4-6-8-19)24(28)17-30-21-12-9-18(2)10-13-21/h4-15H,3,16-17H2,1-2H3
InChIKeyDGLPWKYMTUGVQH-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.33
Rot. Bonds8

About N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide

N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 41110331) has the molecular formula C25H24N2O2S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
PubChem CID41110331
Molecular FormulaC25H24N2O2S2
Molecular Weight448.61 g/mol
Exact Mass448.13
IUPAC NameN-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCCOc1ccc2nc(N(Cc3ccccc3)C(=O)CSc3ccc(C)cc3)sc2c1
InChIInChI=1S/C25H24N2O2S2/c1-3-29-20-11-14-22-23(15-20)31-25(26-22)27(16-19-7-5-4-6-8-19)24(28)17-30-21-12-9-18(2)10-13-21/h4-15H,3,16-17H2,1-2H3
InChIKeyDGLPWKYMTUGVQH-UHFFFAOYSA-N
XLogP6.33
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 ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 41026109
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319042
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 7615810
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320960
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide;hydrochloride
CID 44927601
N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320942
N-benzyl-3-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 56501884
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)pent-4-enamide
CID 52866242
N-benzyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
CID 41116127
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 41340207
3-(benzenesulfonyl)-N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 41110325
N-benzyl-3,4,5-triethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110314

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide (CID 41110331) is N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide is CCOc1ccc2nc(N(Cc3ccccc3)C(=O)CSc3ccc(C)cc3)sc2c1.
What is the InChIKey of N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is DGLPWKYMTUGVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S2/c1-3-29-20-11-14-22-23(15-20)31-25(26-22)27(16-19-7-5-4-6-8-19)24(28)17-30-21-12-9-18(2)10-13-21/h4-15H,3,16-17H2,1-2H3.
What are the key properties of N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 448.61 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 41110331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).