N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-(pyridin-2-ylmethyl)oxamide

C21H24N4O2S — CID 2870880

IUPACN'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-(pyridin-2-ylmethyl)oxamide
SMILESO=C(NCc1ccccn1)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C21H24N4O2S/c26-18(23-11-16-3-1-2-4-22-16)19(27)25-20-24-17(12-28-20)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,12-15H,5-11H2,(H,23,26)(H,24,25,27)
InChIKeyHXIMYOURFIMZIK-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.26
Rot. Bonds4

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

N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-(pyridin-2-ylmethyl)oxamide (PubChem CID 2870880) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-(pyridin-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-(pyridin-2-ylmethyl)oxamide
PubChem CID2870880
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-(pyridin-2-ylmethyl)oxamide
SMILESO=C(NCc1ccccn1)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C21H24N4O2S/c26-18(23-11-16-3-1-2-4-22-16)19(27)25-20-24-17(12-28-20)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,12-15H,5-11H2,(H,23,26)(H,24,25,27)
InChIKeyHXIMYOURFIMZIK-UHFFFAOYSA-N
XLogP3.26
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(pyridin-2-ylmethyl)oxamide?
The IUPAC name of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-(pyridin-2-ylmethyl)oxamide (CID 2870880) is N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-(pyridin-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-(pyridin-2-ylmethyl)oxamide?
The canonical SMILES for N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-(pyridin-2-ylmethyl)oxamide is O=C(NCc1ccccn1)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1.
What is the InChIKey of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-(pyridin-2-ylmethyl)oxamide?
The InChIKey is HXIMYOURFIMZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c26-18(23-11-16-3-1-2-4-22-16)19(27)25-20-24-17(12-28-20)21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,12-15H,5-11H2,(H,23,26)(H,24,25,27).
What are the key properties of N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-(pyridin-2-ylmethyl)oxamide?
N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-(pyridin-2-ylmethyl)oxamide has a molecular weight of 396.52 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-(pyridin-2-ylmethyl)oxamide is sourced from PubChem (CID 2870880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).