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

C21H28Cl3F3N6O2S2 — CID 88751380

IUPACN-[4-chloro-2-[[2-(diethylamino)acetyl]amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride
SMILESCCN(CC)CC(=O)Nc1nc2c(Cl)c3nc(NC(=O)CN(CC)CC)sc3c(C(F)(F)F)c2s1.Cl.Cl
InChIInChI=1S/C21H26ClF3N6O2S2.2ClH/c1-5-30(6-2)9-11(32)26-19-28-15-14(22)16-18(13(17(15)34-19)21(23,24)25)35-20(29-16)27-12(33)10-31(7-3)8-4;;/h5-10H2,1-4H3,(H,26,28,32)(H,27,29,33);2*1H
InChIKeyUYPSJCLQLBVCHR-UHFFFAOYSA-N
MW623.98 g/mol
LogP5.98
Rot. Bonds10

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

N-[4-chloro-2-[[2-(diethylamino)acetyl]amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride (PubChem CID 88751380) has the molecular formula C21H28Cl3F3N6O2S2 and a molecular weight of 623.98 g/mol. Its IUPAC name is N-[4-chloro-2-[[2-(diethylamino)acetyl]amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-chloro-2-[[2-(diethylamino)acetyl]amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride
PubChem CID88751380
Molecular FormulaC21H28Cl3F3N6O2S2
Molecular Weight623.98 g/mol
Exact Mass622.07
IUPAC NameN-[4-chloro-2-[[2-(diethylamino)acetyl]amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride
SMILESCCN(CC)CC(=O)Nc1nc2c(Cl)c3nc(NC(=O)CN(CC)CC)sc3c(C(F)(F)F)c2s1.Cl.Cl
InChIInChI=1S/C21H26ClF3N6O2S2.2ClH/c1-5-30(6-2)9-11(32)26-19-28-15-14(22)16-18(13(17(15)34-19)21(23,24)25)35-20(29-16)27-12(33)10-31(7-3)8-4;;/h5-10H2,1-4H3,(H,26,28,32)(H,27,29,33);2*1H
InChIKeyUYPSJCLQLBVCHR-UHFFFAOYSA-N
XLogP5.98
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.98
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-chloro-2-[[2-(diethylamino)acetyl]amino]-8-(trifluoromethyl)-[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-[4-chloro-2-[[2-(diethylamino)acetyl]amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride?
The IUPAC name of N-[4-chloro-2-[[2-(diethylamino)acetyl]amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride (CID 88751380) is N-[4-chloro-2-[[2-(diethylamino)acetyl]amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride.
What is the SMILES notation for N-[4-chloro-2-[[2-(diethylamino)acetyl]amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride?
The canonical SMILES for N-[4-chloro-2-[[2-(diethylamino)acetyl]amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride is CCN(CC)CC(=O)Nc1nc2c(Cl)c3nc(NC(=O)CN(CC)CC)sc3c(C(F)(F)F)c2s1.Cl.Cl.
What is the InChIKey of N-[4-chloro-2-[[2-(diethylamino)acetyl]amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride?
The InChIKey is UYPSJCLQLBVCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N6O2S2.2ClH/c1-5-30(6-2)9-11(32)26-19-28-15-14(22)16-18(13(17(15)34-19)21(23,24)25)35-20(29-16)27-12(33)10-31(7-3)8-4;;/h5-10H2,1-4H3,(H,26,28,32)(H,27,29,33);2*1H.
What are the key properties of N-[4-chloro-2-[[2-(diethylamino)acetyl]amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride?
N-[4-chloro-2-[[2-(diethylamino)acetyl]amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride has a molecular weight of 623.98 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[[2-(diethylamino)acetyl]amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-(diethylamino)acetamide;dihydrochloride is sourced from PubChem (CID 88751380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).