[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate

C16H19ClN2O3S — CID 5202139

IUPAC[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)Nc1nccs1
InChIInChI=1S/C16H19ClN2O3S/c17-16-6-10-3-11(7-16)5-15(4-10,9-16)13(21)22-8-12(20)19-14-18-1-2-23-14/h1-2,10-11H,3-9H2,(H,18,19,20)
InChIKeyIMQDUVOEJZIHCX-UHFFFAOYSA-N
MW354.86 g/mol
LogP3.20
Rot. Bonds4

About [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate

[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate (PubChem CID 5202139) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate
PubChem CID5202139
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Name[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)Nc1nccs1
InChIInChI=1S/C16H19ClN2O3S/c17-16-6-10-3-11(7-16)5-15(4-10,9-16)13(21)22-8-12(20)19-14-18-1-2-23-14/h1-2,10-11H,3-9H2,(H,18,19,20)
InChIKeyIMQDUVOEJZIHCX-UHFFFAOYSA-N
XLogP3.20
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate 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-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98301041
[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98288431
[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844088
2-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3581376
[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844136
[2-(2,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448096
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727
2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide
CID 98125965
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843970
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843912
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 5124422
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7447942

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate (CID 5202139) is [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)Nc1nccs1.
What is the InChIKey of [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate?
The InChIKey is IMQDUVOEJZIHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/c17-16-6-10-3-11(7-16)5-15(4-10,9-16)13(21)22-8-12(20)19-14-18-1-2-23-14/h1-2,10-11H,3-9H2,(H,18,19,20).
What are the key properties of [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate?
[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate has a molecular weight of 354.86 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 5202139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).