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

C22H23ClN6O2S2 — CID 88750802

IUPAC2-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
SMILESCC(C)(N)C(=O)Nc1nc2c(Cl)c3nc(NC(=O)C(C)(C)N)sc3c(-c3ccccc3)c2s1
InChIInChI=1S/C22H23ClN6O2S2/c1-21(2,24)17(30)28-19-26-13-12(23)14-16(33-20(27-14)29-18(31)22(3,4)25)11(15(13)32-19)10-8-6-5-7-9-10/h5-9H,24-25H2,1-4H3,(H,26,28,30)(H,27,29,31)
InChIKeyQAPFAWKWVYFFGN-UHFFFAOYSA-N
MW503.05 g/mol
LogP4.58
Rot. Bonds5

About 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

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 (PubChem CID 88750802) has the molecular formula C22H23ClN6O2S2 and a molecular weight of 503.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID88750802
Molecular FormulaC22H23ClN6O2S2
Molecular Weight503.05 g/mol
Exact Mass502.10
IUPAC Name2-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
SMILESCC(C)(N)C(=O)Nc1nc2c(Cl)c3nc(NC(=O)C(C)(C)N)sc3c(-c3ccccc3)c2s1
InChIInChI=1S/C22H23ClN6O2S2/c1-21(2,24)17(30)28-19-26-13-12(23)14-16(33-20(27-14)29-18(31)22(3,4)25)11(15(13)32-19)10-8-6-5-7-9-10/h5-9H,24-25H2,1-4H3,(H,26,28,30)(H,27,29,31)
InChIKeyQAPFAWKWVYFFGN-UHFFFAOYSA-N
XLogP4.58
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.05
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 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
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-2-methyl-N-phenylpropanamide;hydrochloride
CID 53409029
N-(5-amino-4-phenyl-1,3-thiazol-2-yl)-2,2-dimethylpropanamide
CID 82342240
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
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methyl-2-phenoxypropanamide
CID 30307879
2-amino-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 119266982
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 43989111
2-amino-N-[5-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 120589562
N-(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 22283126
4-chloro-N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
CID 2832302
4-tert-butyl-N-(4,5-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 40603954

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(N)C(=O)Nc1nc2c(Cl)c3nc(NC(=O)C(C)(C)N)sc3c(-c3ccccc3)c2s1.
What is the InChIKey of 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?
The InChIKey is QAPFAWKWVYFFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2S2/c1-21(2,24)17(30)28-19-26-13-12(23)14-16(33-20(27-14)29-18(31)22(3,4)25)11(15(13)32-19)10-8-6-5-7-9-10/h5-9H,24-25H2,1-4H3,(H,26,28,30)(H,27,29,31).
What are the key properties of 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?
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 has a molecular weight of 503.05 g/mol, XLogP of 4.58, 5 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-methylpropanoyl)amino]-4-chloro-8-phenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-2-methylpropanamide is sourced from PubChem (CID 88750802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).