2-[1-adamantylcarbamoyl(pentyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C22H34N4O2S — CID 4056464

IUPAC2-[1-adamantylcarbamoyl(pentyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCCCCCN(CC(=O)Nc1nc(C)cs1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H34N4O2S/c1-3-4-5-6-26(13-19(27)24-20-23-15(2)14-29-20)21(28)25-22-10-16-7-17(11-22)9-18(8-16)12-22/h14,16-18H,3-13H2,1-2H3,(H,25,28)(H,23,24,27)
InChIKeyOMAUTIWNWQQTLK-UHFFFAOYSA-N
MW418.61 g/mol
LogP4.56
Rot. Bonds8

About 2-[1-adamantylcarbamoyl(pentyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[1-adamantylcarbamoyl(pentyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 4056464) has the molecular formula C22H34N4O2S and a molecular weight of 418.61 g/mol. Its IUPAC name is 2-[1-adamantylcarbamoyl(pentyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-adamantylcarbamoyl(pentyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID4056464
Molecular FormulaC22H34N4O2S
Molecular Weight418.61 g/mol
Exact Mass418.24
IUPAC Name2-[1-adamantylcarbamoyl(pentyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCCCCCN(CC(=O)Nc1nc(C)cs1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H34N4O2S/c1-3-4-5-6-26(13-19(27)24-20-23-15(2)14-29-20)21(28)25-22-10-16-7-17(11-22)9-18(8-16)12-22/h14,16-18H,3-13H2,1-2H3,(H,25,28)(H,23,24,27)
InChIKeyOMAUTIWNWQQTLK-UHFFFAOYSA-N
XLogP4.56
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Adamantan-1-yl-thiazol-2-yl)-N'-methyl-oxalamide
CID 2870842
1-(1-Adamantyl)-3-(4-methylthiazol-2-yl)urea
CID 47103624
N-(4-Adamantan-1-yl-thiazol-2-yl)-N'-(2-dimethylamino-ethyl)-oxalamide
CID 2870807
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(dimethylamino)acetamide
CID 42597776
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 42597777
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 42598015
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-piperidin-1-ylacetamide
CID 42598019
N'-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-butyloxamide
CID 2870800
N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide
CID 813230
N-[(2S)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
CID 813243
N-[(2R)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
CID 813244
N-cyclohexyl-3-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]butanamide
CID 24718597

Frequently Asked Questions

What is the IUPAC name of 2-[1-adamantylcarbamoyl(pentyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[1-adamantylcarbamoyl(pentyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 4056464) is 2-[1-adamantylcarbamoyl(pentyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[1-adamantylcarbamoyl(pentyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[1-adamantylcarbamoyl(pentyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is CCCCCN(CC(=O)Nc1nc(C)cs1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[1-adamantylcarbamoyl(pentyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is OMAUTIWNWQQTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S/c1-3-4-5-6-26(13-19(27)24-20-23-15(2)14-29-20)21(28)25-22-10-16-7-17(11-22)9-18(8-16)12-22/h14,16-18H,3-13H2,1-2H3,(H,25,28)(H,23,24,27).
What are the key properties of 2-[1-adamantylcarbamoyl(pentyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[1-adamantylcarbamoyl(pentyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 418.61 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-adamantylcarbamoyl(pentyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 4056464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).