N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-benzyloxamide

C22H25N3O2S — CID 3732532

IUPACN'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-benzyloxamide
SMILESO=C(NCc1ccccc1)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C22H25N3O2S/c26-19(23-12-14-4-2-1-3-5-14)20(27)25-21-24-18(13-28-21)22-9-15-6-16(10-22)8-17(7-15)11-22/h1-5,13,15-17H,6-12H2,(H,23,26)(H,24,25,27)
InChIKeyYUCAPDVWDPWKMV-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.87
Rot. Bonds4

About N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-benzyloxamide

N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-benzyloxamide (PubChem CID 3732532) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-benzyloxamide.

Molecular Properties

Compound NameN'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-benzyloxamide
PubChem CID3732532
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-benzyloxamide
SMILESO=C(NCc1ccccc1)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C22H25N3O2S/c26-19(23-12-14-4-2-1-3-5-14)20(27)25-21-24-18(13-28-21)22-9-15-6-16(10-22)8-17(7-15)11-22/h1-5,13,15-17H,6-12H2,(H,23,26)(H,24,25,27)
InChIKeyYUCAPDVWDPWKMV-UHFFFAOYSA-N
XLogP3.87
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-benzyloxamide?
The IUPAC name of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-benzyloxamide (CID 3732532) is N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-benzyloxamide.
What is the SMILES notation for N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-benzyloxamide?
The canonical SMILES for N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-benzyloxamide is O=C(NCc1ccccc1)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1.
What is the InChIKey of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-benzyloxamide?
The InChIKey is YUCAPDVWDPWKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c26-19(23-12-14-4-2-1-3-5-14)20(27)25-21-24-18(13-28-21)22-9-15-6-16(10-22)8-17(7-15)11-22/h1-5,13,15-17H,6-12H2,(H,23,26)(H,24,25,27).
What are the key properties of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-benzyloxamide?
N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-benzyloxamide has a molecular weight of 395.53 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-benzyloxamide is sourced from PubChem (CID 3732532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).