N-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(2-methylphenoxy)acetamide

C26H25N3O3S2 — CID 23613194

IUPACN-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4C)cc3s2)c(C)c1
InChIInChI=1S/C26H25N3O3S2/c1-16-8-10-20(18(3)12-16)28-25(31)15-33-26-29-21-11-9-19(13-23(21)34-26)27-24(30)14-32-22-7-5-4-6-17(22)2/h4-13H,14-15H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyAQPLVRUAPFWNEL-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.97
Rot. Bonds8

About N-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(2-methylphenoxy)acetamide

N-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(2-methylphenoxy)acetamide (PubChem CID 23613194) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(2-methylphenoxy)acetamide
PubChem CID23613194
Molecular FormulaC26H25N3O3S2
Molecular Weight491.64 g/mol
Exact Mass491.13
IUPAC NameN-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(2-methylphenoxy)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4C)cc3s2)c(C)c1
InChIInChI=1S/C26H25N3O3S2/c1-16-8-10-20(18(3)12-16)28-25(31)15-33-26-29-21-11-9-19(13-23(21)34-26)27-24(30)14-32-22-7-5-4-6-17(22)2/h4-13H,14-15H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyAQPLVRUAPFWNEL-UHFFFAOYSA-N
XLogP5.97
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide
CID 1303679
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide
CID 46264031
[2-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 126338637
N-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46269551
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135818
2-methoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 5134697
2-[[6-[(2,4-difluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 46268675
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-methylphenyl)acetamide
CID 4041341
2-chloro-N-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264043
2-[[6-[(2-fluorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 46268678
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 46264207
N-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4273709

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(2-methylphenoxy)acetamide (CID 23613194) is N-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(2-methylphenoxy)acetamide is Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)COc4ccccc4C)cc3s2)c(C)c1.
What is the InChIKey of N-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(2-methylphenoxy)acetamide?
The InChIKey is AQPLVRUAPFWNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-16-8-10-20(18(3)12-16)28-25(31)15-33-26-29-21-11-9-19(13-23(21)34-26)27-24(30)14-32-22-7-5-4-6-17(22)2/h4-13H,14-15H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of N-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(2-methylphenoxy)acetamide?
N-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(2-methylphenoxy)acetamide has a molecular weight of 491.64 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 23613194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).