N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide

C21H18N6O2S2 — CID 21358390

IUPACN-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
SMILESCNC(=O)Nc1nc(N)c(-c2nc(-c3cccc(NC(=O)c4ccccc4)c3)cs2)s1
InChIInChI=1S/C21H18N6O2S2/c1-23-20(29)27-21-26-17(22)16(31-21)19-25-15(11-30-19)13-8-5-9-14(10-13)24-18(28)12-6-3-2-4-7-12/h2-11H,22H2,1H3,(H,24,28)(H2,23,26,27,29)
InChIKeyWUSSMRJVACFYRD-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.52
Rot. Bonds5

About N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide

N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide (PubChem CID 21358390) has the molecular formula C21H18N6O2S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
PubChem CID21358390
Molecular FormulaC21H18N6O2S2
Molecular Weight450.55 g/mol
Exact Mass450.09
IUPAC NameN-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
SMILESCNC(=O)Nc1nc(N)c(-c2nc(-c3cccc(NC(=O)c4ccccc4)c3)cs2)s1
InChIInChI=1S/C21H18N6O2S2/c1-23-20(29)27-21-26-17(22)16(31-21)19-25-15(11-30-19)13-8-5-9-14(10-13)24-18(28)12-6-3-2-4-7-12/h2-11H,22H2,1H3,(H,24,28)(H2,23,26,27,29)
InChIKeyWUSSMRJVACFYRD-UHFFFAOYSA-N
XLogP4.52
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-6-oxopyran-3-carboxamide
CID 21358389
N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanamide
CID 21358360
N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 21358385
N-[3-[2-(2,4-diamino-1,3-thiazol-5-yl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 22993961
N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-oxo-3-phenylpropanamide
CID 21358363
N-[3-[2-[4-amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 21358305
(3R)-N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylbutanamide
CID 59093945
N-[3-[2-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 22994130
N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-methyl-2-oxopentanamide
CID 21358377
N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-pyridin-3-ylacetamide
CID 21358336
4-[[4-amino-5-[4-[3-[(3-methoxybenzoyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamoylamino]butanoic acid
CID 21357878
1-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methylurea
CID 22994071

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The IUPAC name of N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide (CID 21358390) is N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide.
What is the SMILES notation for N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The canonical SMILES for N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide is CNC(=O)Nc1nc(N)c(-c2nc(-c3cccc(NC(=O)c4ccccc4)c3)cs2)s1.
What is the InChIKey of N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
The InChIKey is WUSSMRJVACFYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S2/c1-23-20(29)27-21-26-17(22)16(31-21)19-25-15(11-30-19)13-8-5-9-14(10-13)24-18(28)12-6-3-2-4-7-12/h2-11H,22H2,1H3,(H,24,28)(H2,23,26,27,29).
What are the key properties of N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide?
N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide has a molecular weight of 450.55 g/mol, XLogP of 4.52, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 21358390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).