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

C21H28Cl3F3N6O2S2 — CID 88751379

IUPAC2-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
SMILESCCC(N)(CC)C(=O)Nc1nc2c(Cl)c3nc(NC(=O)C(N)(CC)CC)sc3c(C(F)(F)F)c2s1.Cl.Cl
InChIInChI=1S/C21H26ClF3N6O2S2.2ClH/c1-5-19(26,6-2)15(32)30-17-28-11-10(22)12-14(9(13(11)34-17)21(23,24)25)35-18(29-12)31-16(33)20(27,7-3)8-4;;/h5-8,26-27H2,1-4H3,(H,28,30,32)(H,29,31,33);2*1H
InChIKeyLMDOTTUIEOOLIB-UHFFFAOYSA-N
MW623.98 g/mol
LogP6.33
Rot. Bonds8

About 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

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 (PubChem CID 88751379) has the molecular formula C21H28Cl3F3N6O2S2 and a molecular weight of 623.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID88751379
Molecular FormulaC21H28Cl3F3N6O2S2
Molecular Weight623.98 g/mol
Exact Mass622.07
IUPAC Name2-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
SMILESCCC(N)(CC)C(=O)Nc1nc2c(Cl)c3nc(NC(=O)C(N)(CC)CC)sc3c(C(F)(F)F)c2s1.Cl.Cl
InChIInChI=1S/C21H26ClF3N6O2S2.2ClH/c1-5-19(26,6-2)15(32)30-17-28-11-10(22)12-14(9(13(11)34-17)21(23,24)25)35-18(29-12)31-16(33)20(27,7-3)8-4;;/h5-8,26-27H2,1-4H3,(H,28,30,32)(H,29,31,33);2*1H
InChIKeyLMDOTTUIEOOLIB-UHFFFAOYSA-N
XLogP6.33
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.98
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 116699866
2-amino-N-[2-[(2-amino-2-methylpropanoyl)amino]-4-chloro-8-phenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-methylpropanamide
CID 88750802
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 9185268
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
2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 79809856
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
2-amino-2-ethyl-N-(2,4,5-trichlorophenyl)butanamide
CID 79809131
2-amino-N-(3-chlorophenyl)-2-ethylbutanamide
CID 79809226
N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 2150740
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
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
CID 121028814

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(N)(CC)C(=O)Nc1nc2c(Cl)c3nc(NC(=O)C(N)(CC)CC)sc3c(C(F)(F)F)c2s1.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is LMDOTTUIEOOLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N6O2S2.2ClH/c1-5-19(26,6-2)15(32)30-17-28-11-10(22)12-14(9(13(11)34-17)21(23,24)25)35-18(29-12)31-16(33)20(27,7-3)8-4;;/h5-8,26-27H2,1-4H3,(H,28,30,32)(H,29,31,33);2*1H.
What are the key properties of 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?
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 has a molecular weight of 623.98 g/mol, XLogP of 6.33, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88751379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).