2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide

C19H27BrN2OS — CID 99973609

IUPAC2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide
SMILESCCc1nc([C@H](C)NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cs1
InChIInChI=1S/C19H27BrN2OS/c1-3-17-22-15(10-24-17)12(2)21-16(23)9-18-5-13-4-14(6-18)8-19(20,7-13)11-18/h10,12-14H,3-9,11H2,1-2H3,(H,21,23)/t12-,13+,14+,18?,19?/m0/s1
InChIKeyUAOQTSMYRSOFJL-LUIVIUGWSA-N
MW411.41 g/mol
LogP5.01
Rot. Bonds5

About 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide

2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide (PubChem CID 99973609) has the molecular formula C19H27BrN2OS and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide
PubChem CID99973609
Molecular FormulaC19H27BrN2OS
Molecular Weight411.41 g/mol
Exact Mass410.10
IUPAC Name2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide
SMILESCCc1nc([C@H](C)NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cs1
InChIInChI=1S/C19H27BrN2OS/c1-3-17-22-15(10-24-17)12(2)21-16(23)9-18-5-13-4-14(6-18)8-19(20,7-13)11-18/h10,12-14H,3-9,11H2,1-2H3,(H,21,23)/t12-,13+,14+,18?,19?/m0/s1
InChIKeyUAOQTSMYRSOFJL-LUIVIUGWSA-N
XLogP5.01
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.41
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide
CID 98125965
2-cyclopentyl-N-[(1R)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 95620387
3-amino-N-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]butanamide;dihydrochloride
CID 119886493
2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1R)-1-[2-(difluoromethoxy)phenyl]ethyl]acetamide
CID 98685276
2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 100818351
methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate
CID 6560086
N-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119886487
2-(1-adamantyl)-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 7303372
1-amino-N-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119886464
2-(3-bromo-1-adamantyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
CID 60559230
1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618866
1-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438791

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide (CID 99973609) is 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide is CCc1nc([C@H](C)NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cs1.
What is the InChIKey of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide?
The InChIKey is UAOQTSMYRSOFJL-LUIVIUGWSA-N. The full InChI is InChI=1S/C19H27BrN2OS/c1-3-17-22-15(10-24-17)12(2)21-16(23)9-18-5-13-4-14(6-18)8-19(20,7-13)11-18/h10,12-14H,3-9,11H2,1-2H3,(H,21,23)/t12-,13+,14+,18?,19?/m0/s1.
What are the key properties of 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide?
2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide has a molecular weight of 411.41 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(1S)-1-(2-ethyl-1,3-thiazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 99973609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).