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

C23H20N6O3S2 — CID 21358363

IUPACN-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-oxo-3-phenylpropanamide
SMILESCNC(=O)Nc1nc(N)c(-c2nc(-c3cccc(NC(=O)C(=O)Cc4ccccc4)c3)cs2)s1
InChIInChI=1S/C23H20N6O3S2/c1-25-22(32)29-23-28-19(24)18(34-23)21-27-16(12-33-21)14-8-5-9-15(11-14)26-20(31)17(30)10-13-6-3-2-4-7-13/h2-9,11-12H,10,24H2,1H3,(H,26,31)(H2,25,28,29,32)
InChIKeyZMHRGBKMACTANF-UHFFFAOYSA-N
MW492.59 g/mol
LogP4.02
Rot. Bonds7

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

N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-oxo-3-phenylpropanamide (PubChem CID 21358363) has the molecular formula C23H20N6O3S2 and a molecular weight of 492.59 g/mol. Its IUPAC name is N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-oxo-3-phenylpropanamide.

Molecular Properties

Compound NameN-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-oxo-3-phenylpropanamide
PubChem CID21358363
Molecular FormulaC23H20N6O3S2
Molecular Weight492.59 g/mol
Exact Mass492.10
IUPAC NameN-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-oxo-3-phenylpropanamide
SMILESCNC(=O)Nc1nc(N)c(-c2nc(-c3cccc(NC(=O)C(=O)Cc4ccccc4)c3)cs2)s1
InChIInChI=1S/C23H20N6O3S2/c1-25-22(32)29-23-28-19(24)18(34-23)21-27-16(12-33-21)14-8-5-9-15(11-14)26-20(31)17(30)10-13-6-3-2-4-7-13/h2-9,11-12H,10,24H2,1H3,(H,26,31)(H2,25,28,29,32)
InChIKeyZMHRGBKMACTANF-UHFFFAOYSA-N
XLogP4.02
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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
N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 21358390
N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-methylpropanamide
CID 21358360
(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-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 21358385
N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-6-oxopyran-3-carboxamide
CID 21358389
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
methyl N-[4-amino-5-[4-[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]carbamate
CID 21358078
benzyl N-[3-[2-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]carbamate
CID 21358045
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-(4-methoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 21358305

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]-2-oxo-3-phenylpropanamide?
The IUPAC name of N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-oxo-3-phenylpropanamide (CID 21358363) is N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-oxo-3-phenylpropanamide.
What is the SMILES notation for N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-oxo-3-phenylpropanamide?
The canonical SMILES for N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-oxo-3-phenylpropanamide is CNC(=O)Nc1nc(N)c(-c2nc(-c3cccc(NC(=O)C(=O)Cc4ccccc4)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]-2-oxo-3-phenylpropanamide?
The InChIKey is ZMHRGBKMACTANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3S2/c1-25-22(32)29-23-28-19(24)18(34-23)21-27-16(12-33-21)14-8-5-9-15(11-14)26-20(31)17(30)10-13-6-3-2-4-7-13/h2-9,11-12H,10,24H2,1H3,(H,26,31)(H2,25,28,29,32).
What are the key properties of N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-oxo-3-phenylpropanamide?
N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2-oxo-3-phenylpropanamide has a molecular weight of 492.59 g/mol, XLogP of 4.02, 7 rotatable bonds, 4 hydrogen bond donors, and 8 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]-2-oxo-3-phenylpropanamide is sourced from PubChem (CID 21358363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).