N'-[1-(1-adamantyl)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

C19H27N3O2S — CID 51117811

IUPACN'-[1-(1-adamantyl)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(NC(=O)CCC(=O)Nc1nccs1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27N3O2S/c1-12(19-9-13-6-14(10-19)8-15(7-13)11-19)21-16(23)2-3-17(24)22-18-20-4-5-25-18/h4-5,12-15H,2-3,6-11H2,1H3,(H,21,23)(H,20,22,24)
InChIKeyOIIRESRPUQTMHV-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.58
Rot. Bonds6

About N'-[1-(1-adamantyl)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-[1-(1-adamantyl)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 51117811) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is N'-[1-(1-adamantyl)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[1-(1-adamantyl)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID51117811
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC NameN'-[1-(1-adamantyl)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(NC(=O)CCC(=O)Nc1nccs1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27N3O2S/c1-12(19-9-13-6-14(10-19)8-15(7-13)11-19)21-16(23)2-3-17(24)22-18-20-4-5-25-18/h4-5,12-15H,2-3,6-11H2,1H3,(H,21,23)(H,20,22,24)
InChIKeyOIIRESRPUQTMHV-UHFFFAOYSA-N
XLogP3.58
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3581376
N-[1-(1-adamantyl)ethyl]-4-methylpentanamide
CID 112789585
N-ethyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]adamantane-1-carboxamide
CID 4568827
2-(1-adamantyl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide
CID 7322047
5-amino-4-methyl-N-(1,3-thiazol-2-yl)pentanamide
CID 82682761
N'-benzhydryl-N-(1,3-thiazol-2-yl)butanediamide
CID 23964431
N-[1-(1-adamantyl)ethyl]-2-aminoacetamide;hydrochloride
CID 119263793
N,N'-bis(1,3-thiazol-2-yl)decanediamide
CID 17080102
N-[1-(1-adamantyl)ethyl]-2-(carbamoylamino)acetamide
CID 18168654
2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide
CID 98125965
2-acetamido-N-[1-(1-adamantyl)ethyl]-1,3-thiazole-4-carboxamide
CID 75361389
3-acetamido-N-(1,3-thiazol-2-yl)propanamide
CID 2552425

Frequently Asked Questions

What is the IUPAC name of N'-[1-(1-adamantyl)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[1-(1-adamantyl)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 51117811) is N'-[1-(1-adamantyl)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[1-(1-adamantyl)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[1-(1-adamantyl)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is CC(NC(=O)CCC(=O)Nc1nccs1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[1-(1-adamantyl)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is OIIRESRPUQTMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-12(19-9-13-6-14(10-19)8-15(7-13)11-19)21-16(23)2-3-17(24)22-18-20-4-5-25-18/h4-5,12-15H,2-3,6-11H2,1H3,(H,21,23)(H,20,22,24).
What are the key properties of N'-[1-(1-adamantyl)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-[1-(1-adamantyl)ethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 361.51 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(1-adamantyl)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 51117811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).