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

C17H18ClN7O2S2 — CID 88751501

IUPAC2-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
SMILESCC(C)(N)C(=O)Nc1nc2c(Cl)c3nc(NC(=O)C(C)(C)N)sc3c(C#N)c2s1
InChIInChI=1S/C17H18ClN7O2S2/c1-16(2,20)12(26)24-14-22-8-7(18)9-11(6(5-19)10(8)28-14)29-15(23-9)25-13(27)17(3,4)21/h20-21H2,1-4H3,(H,22,24,26)(H,23,25,27)
InChIKeyXTOPBWQMIGHROI-UHFFFAOYSA-N
MW451.97 g/mol
LogP2.78
Rot. Bonds4

About 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

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 (PubChem CID 88751501) has the molecular formula C17H18ClN7O2S2 and a molecular weight of 451.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID88751501
Molecular FormulaC17H18ClN7O2S2
Molecular Weight451.97 g/mol
Exact Mass451.07
IUPAC Name2-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
SMILESCC(C)(N)C(=O)Nc1nc2c(Cl)c3nc(NC(=O)C(C)(C)N)sc3c(C#N)c2s1
InChIInChI=1S/C17H18ClN7O2S2/c1-16(2,20)12(26)24-14-22-8-7(18)9-11(6(5-19)10(8)28-14)29-15(23-9)25-13(27)17(3,4)21/h20-21H2,1-4H3,(H,22,24,26)(H,23,25,27)
InChIKeyXTOPBWQMIGHROI-UHFFFAOYSA-N
XLogP2.78
TPSA159.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.97
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(N)C(=O)Nc1nc2c(Cl)c3nc(NC(=O)C(C)(C)N)sc3c(C#N)c2s1.
What is the InChIKey of 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?
The InChIKey is XTOPBWQMIGHROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN7O2S2/c1-16(2,20)12(26)24-14-22-8-7(18)9-11(6(5-19)10(8)28-14)29-15(23-9)25-13(27)17(3,4)21/h20-21H2,1-4H3,(H,22,24,26)(H,23,25,27).
What are the key properties of 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?
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 has a molecular weight of 451.97 g/mol, XLogP of 2.78, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88751501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).