2-[2-(3-cyanoanilino)-2-oxoethoxy]-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide

C24H26N4O4S2 — CID 3673645

IUPAC2-[2-(3-cyanoanilino)-2-oxoethoxy]-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide
SMILESCOC(C)(C)CCSc1nc2ccc(NC(=O)COCC(=O)Nc3cccc(C#N)c3)cc2s1
InChIInChI=1S/C24H26N4O4S2/c1-24(2,31-3)9-10-33-23-28-19-8-7-18(12-20(19)34-23)27-22(30)15-32-14-21(29)26-17-6-4-5-16(11-17)13-25/h4-8,11-12H,9-10,14-15H2,1-3H3,(H,26,29)(H,27,30)
InChIKeySUZFYBSGBCRMAV-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.67
Rot. Bonds11

About 2-[2-(3-cyanoanilino)-2-oxoethoxy]-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide

2-[2-(3-cyanoanilino)-2-oxoethoxy]-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 3673645) has the molecular formula C24H26N4O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[2-(3-cyanoanilino)-2-oxoethoxy]-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound Name2-[2-(3-cyanoanilino)-2-oxoethoxy]-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide
PubChem CID3673645
Molecular FormulaC24H26N4O4S2
Molecular Weight498.63 g/mol
Exact Mass498.14
IUPAC Name2-[2-(3-cyanoanilino)-2-oxoethoxy]-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide
SMILESCOC(C)(C)CCSc1nc2ccc(NC(=O)COCC(=O)Nc3cccc(C#N)c3)cc2s1
InChIInChI=1S/C24H26N4O4S2/c1-24(2,31-3)9-10-33-23-28-19-8-7-18(12-20(19)34-23)27-22(30)15-32-14-21(29)26-17-6-4-5-16(11-17)13-25/h4-8,11-12H,9-10,14-15H2,1-3H3,(H,26,29)(H,27,30)
InChIKeySUZFYBSGBCRMAV-UHFFFAOYSA-N
XLogP4.67
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-N'-(4-methyl-2-pyridinyl)butanediamide
CID 3743268
N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]-5-methylsulfonylthiophene-2-carboxamide
CID 3412229
N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854368
methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
CID 3689879
2-acetamido-3-(4-fluorophenyl)-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 3845045
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
[2-(3-cyanoanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8518468
(2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 7854281
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 742353
4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264159
2-(2-chlorophenoxy)-N-[2-(2-phenoxyethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CID 23613213
2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 3640298

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyanoanilino)-2-oxoethoxy]-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of 2-[2-(3-cyanoanilino)-2-oxoethoxy]-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide (CID 3673645) is 2-[2-(3-cyanoanilino)-2-oxoethoxy]-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for 2-[2-(3-cyanoanilino)-2-oxoethoxy]-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for 2-[2-(3-cyanoanilino)-2-oxoethoxy]-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide is COC(C)(C)CCSc1nc2ccc(NC(=O)COCC(=O)Nc3cccc(C#N)c3)cc2s1.
What is the InChIKey of 2-[2-(3-cyanoanilino)-2-oxoethoxy]-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is SUZFYBSGBCRMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S2/c1-24(2,31-3)9-10-33-23-28-19-8-7-18(12-20(19)34-23)27-22(30)15-32-14-21(29)26-17-6-4-5-16(11-17)13-25/h4-8,11-12H,9-10,14-15H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of 2-[2-(3-cyanoanilino)-2-oxoethoxy]-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide?
2-[2-(3-cyanoanilino)-2-oxoethoxy]-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 498.63 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyanoanilino)-2-oxoethoxy]-N-[2-(3-methoxy-3-methylbutyl)sulfanyl-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 3673645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).