2-[[2-(1-adamantyl)acetyl]amino]-4-methyl-N-(1,3-thiazol-2-yl)pentanamide

C21H31N3O2S — CID 2945714

IUPAC2-[[2-(1-adamantyl)acetyl]amino]-4-methyl-N-(1,3-thiazol-2-yl)pentanamide
SMILESCC(C)CC(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1nccs1
InChIInChI=1S/C21H31N3O2S/c1-13(2)5-17(19(26)24-20-22-3-4-27-20)23-18(25)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h3-4,13-17H,5-12H2,1-2H3,(H,23,25)(H,22,24,26)
InChIKeyXIRVYVHWPLVGSB-UHFFFAOYSA-N
MW389.57 g/mol
LogP4.22
Rot. Bonds7

About 2-[[2-(1-adamantyl)acetyl]amino]-4-methyl-N-(1,3-thiazol-2-yl)pentanamide

2-[[2-(1-adamantyl)acetyl]amino]-4-methyl-N-(1,3-thiazol-2-yl)pentanamide (PubChem CID 2945714) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is 2-[[2-(1-adamantyl)acetyl]amino]-4-methyl-N-(1,3-thiazol-2-yl)pentanamide.

Molecular Properties

Compound Name2-[[2-(1-adamantyl)acetyl]amino]-4-methyl-N-(1,3-thiazol-2-yl)pentanamide
PubChem CID2945714
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name2-[[2-(1-adamantyl)acetyl]amino]-4-methyl-N-(1,3-thiazol-2-yl)pentanamide
SMILESCC(C)CC(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1nccs1
InChIInChI=1S/C21H31N3O2S/c1-13(2)5-17(19(26)24-20-22-3-4-27-20)23-18(25)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h3-4,13-17H,5-12H2,1-2H3,(H,23,25)(H,22,24,26)
InChIKeyXIRVYVHWPLVGSB-UHFFFAOYSA-N
XLogP4.22
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-adamantyl)acetyl]amino]-4-methyl-N-(1,3-thiazol-2-yl)pentanamide?
The IUPAC name of 2-[[2-(1-adamantyl)acetyl]amino]-4-methyl-N-(1,3-thiazol-2-yl)pentanamide (CID 2945714) is 2-[[2-(1-adamantyl)acetyl]amino]-4-methyl-N-(1,3-thiazol-2-yl)pentanamide.
What is the SMILES notation for 2-[[2-(1-adamantyl)acetyl]amino]-4-methyl-N-(1,3-thiazol-2-yl)pentanamide?
The canonical SMILES for 2-[[2-(1-adamantyl)acetyl]amino]-4-methyl-N-(1,3-thiazol-2-yl)pentanamide is CC(C)CC(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1nccs1.
What is the InChIKey of 2-[[2-(1-adamantyl)acetyl]amino]-4-methyl-N-(1,3-thiazol-2-yl)pentanamide?
The InChIKey is XIRVYVHWPLVGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-13(2)5-17(19(26)24-20-22-3-4-27-20)23-18(25)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h3-4,13-17H,5-12H2,1-2H3,(H,23,25)(H,22,24,26).
What are the key properties of 2-[[2-(1-adamantyl)acetyl]amino]-4-methyl-N-(1,3-thiazol-2-yl)pentanamide?
2-[[2-(1-adamantyl)acetyl]amino]-4-methyl-N-(1,3-thiazol-2-yl)pentanamide has a molecular weight of 389.57 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-adamantyl)acetyl]amino]-4-methyl-N-(1,3-thiazol-2-yl)pentanamide is sourced from PubChem (CID 2945714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).