2-[4-(1-adamantylcarbamoylamino)phenyl]-N-(thiophen-2-ylmethyl)acetamide

C24H29N3O2S — CID 121126857

IUPAC2-[4-(1-adamantylcarbamoylamino)phenyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(Cc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)NCc1cccs1
InChIInChI=1S/C24H29N3O2S/c28-22(25-15-21-2-1-7-30-21)11-16-3-5-20(6-4-16)26-23(29)27-24-12-17-8-18(13-24)10-19(9-17)14-24/h1-7,17-19H,8-15H2,(H,25,28)(H2,26,27,29)
InChIKeyCKHUGWNYSJFRGO-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.70
Rot. Bonds6

About 2-[4-(1-adamantylcarbamoylamino)phenyl]-N-(thiophen-2-ylmethyl)acetamide

2-[4-(1-adamantylcarbamoylamino)phenyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 121126857) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 2-[4-(1-adamantylcarbamoylamino)phenyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(1-adamantylcarbamoylamino)phenyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID121126857
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name2-[4-(1-adamantylcarbamoylamino)phenyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(Cc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)NCc1cccs1
InChIInChI=1S/C24H29N3O2S/c28-22(25-15-21-2-1-7-30-21)11-16-3-5-20(6-4-16)26-23(29)27-24-12-17-8-18(13-24)10-19(9-17)14-24/h1-7,17-19H,8-15H2,(H,25,28)(H2,26,27,29)
InChIKeyCKHUGWNYSJFRGO-UHFFFAOYSA-N
XLogP4.70
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-acetamidophenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 9363258
1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea
CID 71595179
N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
CID 2805256
1-(thiophen-2-ylmethyl)-3-(3-tricyclo[3.1.1.11,3]octanyl)urea
CID 71031668
N-(1-adamantyl)-2-(thiophen-2-ylmethylamino)acetamide chloride
CID 53350955
2-(4-hydroxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 78806113
3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid
CID 11595336
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
5-oxo-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid
CID 71798241
4-(1-adamantylcarbamoylamino)-N-propylbenzamide
CID 17180776
4-(1-adamantylcarbamoylamino)benzamide
CID 108896054
1-(1-adamantyl)-3-(4-tert-butylphenyl)urea
CID 108884866

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantylcarbamoylamino)phenyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-(1-adamantylcarbamoylamino)phenyl]-N-(thiophen-2-ylmethyl)acetamide (CID 121126857) is 2-[4-(1-adamantylcarbamoylamino)phenyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(1-adamantylcarbamoylamino)phenyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(1-adamantylcarbamoylamino)phenyl]-N-(thiophen-2-ylmethyl)acetamide is O=C(Cc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1)NCc1cccs1.
What is the InChIKey of 2-[4-(1-adamantylcarbamoylamino)phenyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is CKHUGWNYSJFRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c28-22(25-15-21-2-1-7-30-21)11-16-3-5-20(6-4-16)26-23(29)27-24-12-17-8-18(13-24)10-19(9-17)14-24/h1-7,17-19H,8-15H2,(H,25,28)(H2,26,27,29).
What are the key properties of 2-[4-(1-adamantylcarbamoylamino)phenyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[4-(1-adamantylcarbamoylamino)phenyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 423.58 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantylcarbamoylamino)phenyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 121126857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).