N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]pentanamide

C22H25N3O3S2 — CID 18912802

IUPACN-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SCC(=O)Nc2nc3ccc(OCC)cc3s2)c1
InChIInChI=1S/C22H25N3O3S2/c1-3-5-9-20(26)23-15-7-6-8-17(12-15)29-14-21(27)25-22-24-18-11-10-16(28-4-2)13-19(18)30-22/h6-8,10-13H,3-5,9,14H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyFOXCGOJCRNQDAX-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.55
Rot. Bonds10

About N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]pentanamide

N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]pentanamide (PubChem CID 18912802) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]pentanamide.

Molecular Properties

Compound NameN-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]pentanamide
PubChem CID18912802
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SCC(=O)Nc2nc3ccc(OCC)cc3s2)c1
InChIInChI=1S/C22H25N3O3S2/c1-3-5-9-20(26)23-15-7-6-8-17(12-15)29-14-21(27)25-22-24-18-11-10-16(28-4-2)13-19(18)30-22/h6-8,10-13H,3-5,9,14H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyFOXCGOJCRNQDAX-UHFFFAOYSA-N
XLogP5.55
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19299058
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18912946
2,3,4,5-tetrachloro-6-[[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898582
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712680
N-[(E)-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19320198
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18912478
N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319838
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 107907240
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3994330
N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19320124
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 19298734
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]butanamide
CID 18899154

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]pentanamide?
The IUPAC name of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]pentanamide (CID 18912802) is N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]pentanamide.
What is the SMILES notation for N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]pentanamide?
The canonical SMILES for N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1cccc(SCC(=O)Nc2nc3ccc(OCC)cc3s2)c1.
What is the InChIKey of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]pentanamide?
The InChIKey is FOXCGOJCRNQDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-3-5-9-20(26)23-15-7-6-8-17(12-15)29-14-21(27)25-22-24-18-11-10-16(28-4-2)13-19(18)30-22/h6-8,10-13H,3-5,9,14H2,1-2H3,(H,23,26)(H,24,25,27).
What are the key properties of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]pentanamide?
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]pentanamide has a molecular weight of 443.59 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 18912802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).