N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(1-adamantyl)acetamide

C26H31N3O3S — CID 108754425

IUPACN-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(1-adamantyl)acetamide
SMILESCC(=O)NC1CCOc2ccc(-c3csc(NC(=O)CC45CC6CC(CC(C6)C4)C5)n3)cc21
InChIInChI=1S/C26H31N3O3S/c1-15(30)27-21-4-5-32-23-3-2-19(9-20(21)23)22-14-33-25(28-22)29-24(31)13-26-10-16-6-17(11-26)8-18(7-16)12-26/h2-3,9,14,16-18,21H,4-8,10-13H2,1H3,(H,27,30)(H,28,29,31)
InChIKeyMNCQZYCUPDIIFV-UHFFFAOYSA-N
MW465.62 g/mol
LogP5.31
Rot. Bonds5

About N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(1-adamantyl)acetamide

N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(1-adamantyl)acetamide (PubChem CID 108754425) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(1-adamantyl)acetamide.

Molecular Properties

Compound NameN-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(1-adamantyl)acetamide
PubChem CID108754425
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC NameN-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(1-adamantyl)acetamide
SMILESCC(=O)NC1CCOc2ccc(-c3csc(NC(=O)CC45CC6CC(CC(C6)C4)C5)n3)cc21
InChIInChI=1S/C26H31N3O3S/c1-15(30)27-21-4-5-32-23-3-2-19(9-20(21)23)22-14-33-25(28-22)29-24(31)13-26-10-16-6-17(11-26)8-18(7-16)12-26/h2-3,9,14,16-18,21H,4-8,10-13H2,1H3,(H,27,30)(H,28,29,31)
InChIKeyMNCQZYCUPDIIFV-UHFFFAOYSA-N
XLogP5.31
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-chloroacetamide
CID 108730842
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-methoxyacetamide
CID 108730892
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]butanamide
CID 108730853
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108730881
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-chloropropanamide
CID 108730854
(E)-N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]but-2-enamide
CID 108754392
N-[6-(2-amino-1,3-thiazol-4-yl)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 52983828
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3,4-dimethylbenzamide
CID 108730820
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108730891
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-3-(2-chlorophenoxy)propanamide
CID 108811014
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 108730865
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(4-methoxyphenoxy)propanamide
CID 108730868

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(1-adamantyl)acetamide?
The IUPAC name of N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(1-adamantyl)acetamide (CID 108754425) is N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(1-adamantyl)acetamide.
What is the SMILES notation for N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(1-adamantyl)acetamide?
The canonical SMILES for N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(1-adamantyl)acetamide is CC(=O)NC1CCOc2ccc(-c3csc(NC(=O)CC45CC6CC(CC(C6)C4)C5)n3)cc21.
What is the InChIKey of N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(1-adamantyl)acetamide?
The InChIKey is MNCQZYCUPDIIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-15(30)27-21-4-5-32-23-3-2-19(9-20(21)23)22-14-33-25(28-22)29-24(31)13-26-10-16-6-17(11-26)8-18(7-16)12-26/h2-3,9,14,16-18,21H,4-8,10-13H2,1H3,(H,27,30)(H,28,29,31).
What are the key properties of N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(1-adamantyl)acetamide?
N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(1-adamantyl)acetamide has a molecular weight of 465.62 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetamido-3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]-2-(1-adamantyl)acetamide is sourced from PubChem (CID 108754425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).