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

C21H28Cl3N7O2S2 — CID 45265005

IUPACN-[8-chloro-4-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride
SMILESCCN(CC)CC(=O)Nc1nc2c(C#N)c3nc(NC(=O)CN(CC)CC)sc3c(Cl)c2s1.Cl.Cl
InChIInChI=1S/C21H26ClN7O2S2.2ClH/c1-5-28(6-2)10-13(30)24-20-26-16-12(9-23)17-19(15(22)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);2*1H
InChIKeyYPCIEBQMLNRLFP-UHFFFAOYSA-N
MW581.00 g/mol
LogP4.84
Rot. Bonds10

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

N-[8-chloro-4-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride (PubChem CID 45265005) has the molecular formula C21H28Cl3N7O2S2 and a molecular weight of 581.00 g/mol. Its IUPAC name is N-[8-chloro-4-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[8-chloro-4-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride
PubChem CID45265005
Molecular FormulaC21H28Cl3N7O2S2
Molecular Weight581.00 g/mol
Exact Mass579.08
IUPAC NameN-[8-chloro-4-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride
SMILESCCN(CC)CC(=O)Nc1nc2c(C#N)c3nc(NC(=O)CN(CC)CC)sc3c(Cl)c2s1.Cl.Cl
InChIInChI=1S/C21H26ClN7O2S2.2ClH/c1-5-28(6-2)10-13(30)24-20-26-16-12(9-23)17-19(15(22)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);2*1H
InChIKeyYPCIEBQMLNRLFP-UHFFFAOYSA-N
XLogP4.84
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.00
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[8-chloro-4-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride?
The IUPAC name of N-[8-chloro-4-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride (CID 45265005) is N-[8-chloro-4-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride.
What is the SMILES notation for N-[8-chloro-4-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride?
The canonical SMILES for N-[8-chloro-4-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride is CCN(CC)CC(=O)Nc1nc2c(C#N)c3nc(NC(=O)CN(CC)CC)sc3c(Cl)c2s1.Cl.Cl.
What is the InChIKey of N-[8-chloro-4-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride?
The InChIKey is YPCIEBQMLNRLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O2S2.2ClH/c1-5-28(6-2)10-13(30)24-20-26-16-12(9-23)17-19(15(22)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);2*1H.
What are the key properties of N-[8-chloro-4-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride?
N-[8-chloro-4-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride has a molecular weight of 581.00 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-chloro-4-cyano-2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride is sourced from PubChem (CID 45265005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).