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

C23H37N5O2S — CID 4087288

IUPAC2-[1-adamantylcarbamoyl-[2-(diethylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCCN(CC)CCN(CC(=O)Nc1nc(C)cs1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H37N5O2S/c1-4-27(5-2)6-7-28(14-20(29)25-21-24-16(3)15-31-21)22(30)26-23-11-17-8-18(12-23)10-19(9-17)13-23/h15,17-19H,4-14H2,1-3H3,(H,26,30)(H,24,25,29)
InChIKeyRKANKTHZMLTDIM-UHFFFAOYSA-N
MW447.65 g/mol
LogP3.71
Rot. Bonds9

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

2-[1-adamantylcarbamoyl-[2-(diethylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 4087288) has the molecular formula C23H37N5O2S and a molecular weight of 447.65 g/mol. Its IUPAC name is 2-[1-adamantylcarbamoyl-[2-(diethylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-adamantylcarbamoyl-[2-(diethylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID4087288
Molecular FormulaC23H37N5O2S
Molecular Weight447.65 g/mol
Exact Mass447.27
IUPAC Name2-[1-adamantylcarbamoyl-[2-(diethylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCCN(CC)CCN(CC(=O)Nc1nc(C)cs1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H37N5O2S/c1-4-27(5-2)6-7-28(14-20(29)25-21-24-16(3)15-31-21)22(30)26-23-11-17-8-18(12-23)10-19(9-17)13-23/h15,17-19H,4-14H2,1-3H3,(H,26,30)(H,24,25,29)
InChIKeyRKANKTHZMLTDIM-UHFFFAOYSA-N
XLogP3.71
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-adamantylcarbamoyl-[2-(diethylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-adamantylcarbamoyl-[2-(diethylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[1-adamantylcarbamoyl-[2-(diethylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 4087288) is 2-[1-adamantylcarbamoyl-[2-(diethylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[1-adamantylcarbamoyl-[2-(diethylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[1-adamantylcarbamoyl-[2-(diethylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is CCN(CC)CCN(CC(=O)Nc1nc(C)cs1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[1-adamantylcarbamoyl-[2-(diethylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is RKANKTHZMLTDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2S/c1-4-27(5-2)6-7-28(14-20(29)25-21-24-16(3)15-31-21)22(30)26-23-11-17-8-18(12-23)10-19(9-17)13-23/h15,17-19H,4-14H2,1-3H3,(H,26,30)(H,24,25,29).
What are the key properties of 2-[1-adamantylcarbamoyl-[2-(diethylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[1-adamantylcarbamoyl-[2-(diethylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 447.65 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-adamantylcarbamoyl-[2-(diethylamino)ethyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 4087288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).