N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

C25H25N3O3S — CID 54677990

IUPACN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
SMILESO=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1c(O)c2cccc3c2n(c1=O)CC3
InChIInChI=1S/C25H25N3O3S/c29-21-17-3-1-2-16-4-5-28(20(16)17)23(31)19(21)22(30)27-24-26-18(12-32-24)25-9-13-6-14(10-25)8-15(7-13)11-25/h1-3,12-15,29H,4-11H2,(H,26,27,30)
InChIKeyPATYZDYDARAFJE-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.44
Rot. Bonds3

About N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide (PubChem CID 54677990) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
PubChem CID54677990
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
SMILESO=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1c(O)c2cccc3c2n(c1=O)CC3
InChIInChI=1S/C25H25N3O3S/c29-21-17-3-1-2-16-4-5-28(20(16)17)23(31)19(21)22(30)27-24-26-18(12-32-24)25-9-13-6-14(10-25)8-15(7-13)11-25/h1-3,12-15,29H,4-11H2,(H,26,27,30)
InChIKeyPATYZDYDARAFJE-UHFFFAOYSA-N
XLogP4.44
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
The IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide (CID 54677990) is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide.
What is the SMILES notation for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
The canonical SMILES for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide is O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1c(O)c2cccc3c2n(c1=O)CC3.
What is the InChIKey of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
The InChIKey is PATYZDYDARAFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c29-21-17-3-1-2-16-4-5-28(20(16)17)23(31)19(21)22(30)27-24-26-18(12-32-24)25-9-13-6-14(10-25)8-15(7-13)11-25/h1-3,12-15,29H,4-11H2,(H,26,27,30).
What are the key properties of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide is sourced from PubChem (CID 54677990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).