N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-6-oxopyran-3-carboxamide

C20H16N6O4S2 — CID 21358389

IUPACN-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-6-oxopyran-3-carboxamide
SMILESCNC(=O)Nc1nc(N)c(-c2nc(-c3cccc(NC(=O)c4ccc(=O)oc4)c3)cs2)s1
InChIInChI=1S/C20H16N6O4S2/c1-22-19(29)26-20-25-16(21)15(32-20)18-24-13(9-31-18)10-3-2-4-12(7-10)23-17(28)11-5-6-14(27)30-8-11/h2-9H,21H2,1H3,(H,23,28)(H2,22,25,26,29)
InChIKeyKSMDEWUBACDTRB-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.47
Rot. Bonds5

About N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-6-oxopyran-3-carboxamide

N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-6-oxopyran-3-carboxamide (PubChem CID 21358389) has the molecular formula C20H16N6O4S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-6-oxopyran-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-6-oxopyran-3-carboxamide
PubChem CID21358389
Molecular FormulaC20H16N6O4S2
Molecular Weight468.52 g/mol
Exact Mass468.07
IUPAC NameN-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-6-oxopyran-3-carboxamide
SMILESCNC(=O)Nc1nc(N)c(-c2nc(-c3cccc(NC(=O)c4ccc(=O)oc4)c3)cs2)s1
InChIInChI=1S/C20H16N6O4S2/c1-22-19(29)26-20-25-16(21)15(32-20)18-24-13(9-31-18)10-3-2-4-12(7-10)23-17(28)11-5-6-14(27)30-8-11/h2-9H,21H2,1H3,(H,23,28)(H2,22,25,26,29)
InChIKeyKSMDEWUBACDTRB-UHFFFAOYSA-N
XLogP3.47
TPSA152.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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]-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]-2-methylpropanamide
CID 21358360
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-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-4-methyl-2-oxopentanamide
CID 21358377
(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]-2-pyridin-3-ylacetamide
CID 21358336
N-[3-[2-(2,4-diamino-1,3-thiazol-5-yl)-1,3-thiazol-4-yl]phenyl]benzamide
CID 22993961
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
N-[3-[2-[4-amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 21358305
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-(oxolan-2-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide
CID 21358402

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]-6-oxopyran-3-carboxamide?
The IUPAC name of N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-6-oxopyran-3-carboxamide (CID 21358389) is N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-6-oxopyran-3-carboxamide.
What is the SMILES notation for N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-6-oxopyran-3-carboxamide?
The canonical SMILES for N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-6-oxopyran-3-carboxamide is CNC(=O)Nc1nc(N)c(-c2nc(-c3cccc(NC(=O)c4ccc(=O)oc4)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]-6-oxopyran-3-carboxamide?
The InChIKey is KSMDEWUBACDTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O4S2/c1-22-19(29)26-20-25-16(21)15(32-20)18-24-13(9-31-18)10-3-2-4-12(7-10)23-17(28)11-5-6-14(27)30-8-11/h2-9H,21H2,1H3,(H,23,28)(H2,22,25,26,29).
What are the key properties of N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-6-oxopyran-3-carboxamide?
N-[3-[2-[4-amino-2-(methylcarbamoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-6-oxopyran-3-carboxamide has a molecular weight of 468.52 g/mol, XLogP of 3.47, 5 rotatable bonds, 4 hydrogen bond donors, and 9 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]-6-oxopyran-3-carboxamide is sourced from PubChem (CID 21358389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).