2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide

C28H37N3O2S — CID 4029663

IUPAC2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H37N3O2S/c1-2-10-30(27(33)29-28-15-22-12-23(16-28)14-24(13-22)17-28)20-26(32)31(19-25-9-6-11-34-25)18-21-7-4-3-5-8-21/h3-9,11,22-24H,2,10,12-20H2,1H3,(H,29,33)
InChIKeyOYEVXSCNLYHICH-UHFFFAOYSA-N
MW479.69 g/mol
LogP5.67
Rot. Bonds9

About 2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide

2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4029663) has the molecular formula C28H37N3O2S and a molecular weight of 479.69 g/mol. Its IUPAC name is 2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID4029663
Molecular FormulaC28H37N3O2S
Molecular Weight479.69 g/mol
Exact Mass479.26
IUPAC Name2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H37N3O2S/c1-2-10-30(27(33)29-28-15-22-12-23(16-28)14-24(13-22)17-28)20-26(32)31(19-25-9-6-11-34-25)18-21-7-4-3-5-8-21/h3-9,11,22-24H,2,10,12-20H2,1H3,(H,29,33)
InChIKeyOYEVXSCNLYHICH-UHFFFAOYSA-N
XLogP5.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-adamantylcarbamoyl(3-ethoxypropyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
CID 5034342
3-(1-adamantyl)-1-propyl-1-(thiophen-2-ylmethyl)urea
CID 6624810
2-[1-adamantylcarbamoyl(cyclohexyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
CID 3995283
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propylcyclopropanecarboxamide
CID 4017696
3-(1-adamantyl)-1-benzyl-1-ethylurea
CID 108896014
N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 5023736
N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-propylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4640530
2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-benzyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4285566
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-propylbenzamide
CID 3986046
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)hexanamide
CID 3581124
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide
CID 4014692
N-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4016147

Frequently Asked Questions

What is the IUPAC name of 2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide (CID 4029663) is 2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide is CCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is OYEVXSCNLYHICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2S/c1-2-10-30(27(33)29-28-15-22-12-23(16-28)14-24(13-22)17-28)20-26(32)31(19-25-9-6-11-34-25)18-21-7-4-3-5-8-21/h3-9,11,22-24H,2,10,12-20H2,1H3,(H,29,33).
What are the key properties of 2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide?
2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 479.69 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-adamantylcarbamoyl(propyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4029663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).