N-[4-chloro-8-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide

C21H26ClN7O2S2 — CID 15180019

IUPACN-[4-chloro-8-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide
SMILESCCN(CC)CC(=O)Nc1nc2c(Cl)c3nc(NC(=O)CN(CC)CC)sc3c(C#N)c2s1
InChIInChI=1S/C21H26ClN7O2S2/c1-5-28(6-2)10-13(30)24-20-26-16-15(22)17-19(12(9-23)18(16)32-20)33-21(27-17)25-14(31)11-29(7-3)8-4/h5-8,10-11H2,1-4H3,(H,24,26,30)(H,25,27,31)
InChIKeyVCEKEDFHUXJJOL-UHFFFAOYSA-N
MW508.07 g/mol
LogP3.99
Rot. Bonds10

About N-[4-chloro-8-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide

N-[4-chloro-8-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide (PubChem CID 15180019) has the molecular formula C21H26ClN7O2S2 and a molecular weight of 508.07 g/mol. Its IUPAC name is N-[4-chloro-8-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide.

Molecular Properties

Compound NameN-[4-chloro-8-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide
PubChem CID15180019
Molecular FormulaC21H26ClN7O2S2
Molecular Weight508.07 g/mol
Exact Mass507.13
IUPAC NameN-[4-chloro-8-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide
SMILESCCN(CC)CC(=O)Nc1nc2c(Cl)c3nc(NC(=O)CN(CC)CC)sc3c(C#N)c2s1
InChIInChI=1S/C21H26ClN7O2S2/c1-5-28(6-2)10-13(30)24-20-26-16-15(22)17-19(12(9-23)18(16)32-20)33-21(27-17)25-14(31)11-29(7-3)8-4/h5-8,10-11H2,1-4H3,(H,24,26,30)(H,25,27,31)
InChIKeyVCEKEDFHUXJJOL-UHFFFAOYSA-N
XLogP3.99
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.07
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide
CID 15180057
N-[4-chloro-2-[[2-(diethylamino)acetyl]amino]-8-phenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide
CID 15180020
2-amino-N-[2-[(2-amino-2-methylpropanoyl)amino]-4-chloro-8-cyano-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-methylpropanamide
CID 88751501
2-(diethylamino)-N-[2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 15754636
2-(diethylamino)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 47123067
N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 2150740
2-amino-N-[2-[(2-amino-2-ethylbutanoyl)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-ethylbutanamide;dihydrochloride
CID 88751379
3,4-dichloro-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-ethylbenzamide
CID 5198515
N-(4-cyanophenyl)-2-[ethyl(propyl)amino]acetamide
CID 43268748
N-[4-[[2-(diethylamino)acetyl]amino]phenyl]butanamide
CID 54813705
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)benzamide
CID 4671583
2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 47123357

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-8-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide?
The IUPAC name of N-[4-chloro-8-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide (CID 15180019) is N-[4-chloro-8-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide.
What is the SMILES notation for N-[4-chloro-8-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide?
The canonical SMILES for N-[4-chloro-8-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide is CCN(CC)CC(=O)Nc1nc2c(Cl)c3nc(NC(=O)CN(CC)CC)sc3c(C#N)c2s1.
What is the InChIKey of N-[4-chloro-8-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide?
The InChIKey is VCEKEDFHUXJJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O2S2/c1-5-28(6-2)10-13(30)24-20-26-16-15(22)17-19(12(9-23)18(16)32-20)33-21(27-17)25-14(31)11-29(7-3)8-4/h5-8,10-11H2,1-4H3,(H,24,26,30)(H,25,27,31).
What are the key properties of N-[4-chloro-8-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide?
N-[4-chloro-8-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide has a molecular weight of 508.07 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-8-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide is sourced from PubChem (CID 15180019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).