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

C16H21N3O2S — CID 2870842

IUPACN'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyloxamide
SMILESCNC(=O)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C16H21N3O2S/c1-17-13(20)14(21)19-15-18-12(8-22-15)16-5-9-2-10(6-16)4-11(3-9)7-16/h8-11H,2-7H2,1H3,(H,17,20)(H,18,19,21)
InChIKeyOTPWOWYFRWWHFF-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.30
Rot. Bonds2

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

N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyloxamide (PubChem CID 2870842) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyloxamide.

Molecular Properties

Compound NameN'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyloxamide
PubChem CID2870842
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyloxamide
SMILESCNC(=O)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C16H21N3O2S/c1-17-13(20)14(21)19-15-18-12(8-22-15)16-5-9-2-10(6-16)4-11(3-9)7-16/h8-11H,2-7H2,1H3,(H,17,20)(H,18,19,21)
InChIKeyOTPWOWYFRWWHFF-UHFFFAOYSA-N
XLogP2.30
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.30
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-methyloxamide?
The IUPAC name of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyloxamide (CID 2870842) is N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyloxamide.
What is the SMILES notation for N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyloxamide?
The canonical SMILES for N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyloxamide is CNC(=O)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1.
What is the InChIKey of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyloxamide?
The InChIKey is OTPWOWYFRWWHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-17-13(20)14(21)19-15-18-12(8-22-15)16-5-9-2-10(6-16)4-11(3-9)7-16/h8-11H,2-7H2,1H3,(H,17,20)(H,18,19,21).
What are the key properties of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyloxamide?
N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyloxamide has a molecular weight of 319.43 g/mol, XLogP of 2.30, 2 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-methyloxamide is sourced from PubChem (CID 2870842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).