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

C21H32N4O2S — CID 4083020

IUPAC2-[1-adamantylcarbamoyl(2-methylpropyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CN(CC(C)C)C(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C21H32N4O2S/c1-13(2)10-25(11-18(26)23-19-22-14(3)12-28-19)20(27)24-21-7-15-4-16(8-21)6-17(5-15)9-21/h12-13,15-17H,4-11H2,1-3H3,(H,24,27)(H,22,23,26)
InChIKeyOMMMHTYWTPNFGT-UHFFFAOYSA-N
MW404.58 g/mol
LogP4.03
Rot. Bonds6

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

2-[1-adamantylcarbamoyl(2-methylpropyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 4083020) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 2-[1-adamantylcarbamoyl(2-methylpropyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[1-adamantylcarbamoyl(2-methylpropyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID4083020
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name2-[1-adamantylcarbamoyl(2-methylpropyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CN(CC(C)C)C(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C21H32N4O2S/c1-13(2)10-25(11-18(26)23-19-22-14(3)12-28-19)20(27)24-21-7-15-4-16(8-21)6-17(5-15)9-21/h12-13,15-17H,4-11H2,1-3H3,(H,24,27)(H,22,23,26)
InChIKeyOMMMHTYWTPNFGT-UHFFFAOYSA-N
XLogP4.03
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-adamantylcarbamoyl(2-methylpropyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[1-adamantylcarbamoyl(2-methylpropyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 4083020) is 2-[1-adamantylcarbamoyl(2-methylpropyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[1-adamantylcarbamoyl(2-methylpropyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[1-adamantylcarbamoyl(2-methylpropyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(NC(=O)CN(CC(C)C)C(=O)NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 2-[1-adamantylcarbamoyl(2-methylpropyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is OMMMHTYWTPNFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-13(2)10-25(11-18(26)23-19-22-14(3)12-28-19)20(27)24-21-7-15-4-16(8-21)6-17(5-15)9-21/h12-13,15-17H,4-11H2,1-3H3,(H,24,27)(H,22,23,26).
What are the key properties of 2-[1-adamantylcarbamoyl(2-methylpropyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[1-adamantylcarbamoyl(2-methylpropyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 404.58 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-adamantylcarbamoyl(2-methylpropyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 4083020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).