(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-chloroadamantane-1-carboxylate

C18H19ClN2O3S — CID 154755442

IUPAC(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-chloroadamantane-1-carboxylate
SMILESO=C(OCc1nnc(-c2cccs2)o1)C12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C18H19ClN2O3S/c19-18-7-11-4-12(8-18)6-17(5-11,10-18)16(22)23-9-14-20-21-15(24-14)13-2-1-3-25-13/h1-3,11-12H,4-10H2
InChIKeyXUCIENMQQQMXSE-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.42
Rot. Bonds4

About (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-chloroadamantane-1-carboxylate

(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-chloroadamantane-1-carboxylate (PubChem CID 154755442) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-chloroadamantane-1-carboxylate
PubChem CID154755442
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-chloroadamantane-1-carboxylate
SMILESO=C(OCc1nnc(-c2cccs2)o1)C12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C18H19ClN2O3S/c19-18-7-11-4-12(8-18)6-17(5-11,10-18)16(22)23-9-14-20-21-15(24-14)13-2-1-3-25-13/h1-3,11-12H,4-10H2
InChIKeyXUCIENMQQQMXSE-UHFFFAOYSA-N
XLogP4.42
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl adamantane-1-carboxylate
CID 7866937
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458949
N-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]adamantane-1-carboxamide
CID 110322492
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 3-bromoadamantane-1-carboxylate
CID 55449102
[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-hydroxyadamantane-1-carboxylate
CID 16543489
[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate
CID 5202139
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (5S,7R)-3-chloroadamantane-1-carboxylate
CID 9270967
[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 99846040
2-(methoxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole
CID 53017470
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 8792206
2-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]acetamide
CID 75390973
1-adamantyl-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 121068791

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-chloroadamantane-1-carboxylate?
The IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-chloroadamantane-1-carboxylate (CID 154755442) is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-chloroadamantane-1-carboxylate.
What is the SMILES notation for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-chloroadamantane-1-carboxylate?
The canonical SMILES for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-chloroadamantane-1-carboxylate is O=C(OCc1nnc(-c2cccs2)o1)C12CC3CC(CC(Cl)(C3)C1)C2.
What is the InChIKey of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-chloroadamantane-1-carboxylate?
The InChIKey is XUCIENMQQQMXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c19-18-7-11-4-12(8-18)6-17(5-11,10-18)16(22)23-9-14-20-21-15(24-14)13-2-1-3-25-13/h1-3,11-12H,4-10H2.
What are the key properties of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-chloroadamantane-1-carboxylate?
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-chloroadamantane-1-carboxylate has a molecular weight of 378.88 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 154755442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).