5-(1-chloroethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine

C10H13ClN4O2 — CID 106958045

IUPAC5-(1-chloroethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine
SMILESCc1noc(C)c1CNc1nnc(C(C)Cl)o1
InChIInChI=1S/C10H13ClN4O2/c1-5(11)9-13-14-10(16-9)12-4-8-6(2)15-17-7(8)3/h5H,4H2,1-3H3,(H,12,14)
InChIKeyBQTMMAFRRRBONX-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.59
Rot. Bonds4

About 5-(1-chloroethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine

5-(1-chloroethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106958045) has the molecular formula C10H13ClN4O2 and a molecular weight of 256.69 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID106958045
Molecular FormulaC10H13ClN4O2
Molecular Weight256.69 g/mol
Exact Mass256.07
IUPAC Name5-(1-chloroethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine
SMILESCc1noc(C)c1CNc1nnc(C(C)Cl)o1
InChIInChI=1S/C10H13ClN4O2/c1-5(11)9-13-14-10(16-9)12-4-8-6(2)15-17-7(8)3/h5H,4H2,1-3H3,(H,12,14)
InChIKeyBQTMMAFRRRBONX-UHFFFAOYSA-N
XLogP2.59
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(1S)-1-phenylpropyl]-1,3,4-oxadiazol-2-amine
CID 97339072
4,6-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,5-triazin-2-amine
CID 79237881
5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine
CID 106958884
4-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80848891
5-(1-chloroethyl)-N-decyl-1,3,4-oxadiazol-2-amine
CID 106958258
5-(1-chloroethyl)-N-(2-cyclopropylethyl)-1,3,4-oxadiazol-2-amine
CID 106958030
5-(1-chloroethyl)-N-(2-cyclopropylpropyl)-1,3,4-oxadiazol-2-amine
CID 106958531
4-[[[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106384425
5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine
CID 106958501
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-methylpyridazin-3-amine
CID 79242277
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 28780717
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]propanamide
CID 79238382

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-chloroethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine (CID 106958045) is 5-(1-chloroethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-chloroethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-chloroethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine is Cc1noc(C)c1CNc1nnc(C(C)Cl)o1.
What is the InChIKey of 5-(1-chloroethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is BQTMMAFRRRBONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O2/c1-5(11)9-13-14-10(16-9)12-4-8-6(2)15-17-7(8)3/h5H,4H2,1-3H3,(H,12,14).
What are the key properties of 5-(1-chloroethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine?
5-(1-chloroethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 256.69 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106958045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).