5-(1-chloroethyl)-N-(1-pyridin-3-ylethyl)-1,3,4-oxadiazol-2-amine

C11H13ClN4O — CID 106956656

IUPAC5-(1-chloroethyl)-N-(1-pyridin-3-ylethyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(NC(C)c2cccnc2)o1
InChIInChI=1S/C11H13ClN4O/c1-7(12)10-15-16-11(17-10)14-8(2)9-4-3-5-13-6-9/h3-8H,1-2H3,(H,14,16)
InChIKeySTDZRKQZQJXHEL-UHFFFAOYSA-N
MW252.71 g/mol
LogP2.94
Rot. Bonds4

About 5-(1-chloroethyl)-N-(1-pyridin-3-ylethyl)-1,3,4-oxadiazol-2-amine

5-(1-chloroethyl)-N-(1-pyridin-3-ylethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106956656) has the molecular formula C11H13ClN4O and a molecular weight of 252.71 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-(1-pyridin-3-ylethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-(1-pyridin-3-ylethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106956656
Molecular FormulaC11H13ClN4O
Molecular Weight252.71 g/mol
Exact Mass252.08
IUPAC Name5-(1-chloroethyl)-N-(1-pyridin-3-ylethyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(NC(C)c2cccnc2)o1
InChIInChI=1S/C11H13ClN4O/c1-7(12)10-15-16-11(17-10)14-8(2)9-4-3-5-13-6-9/h3-8H,1-2H3,(H,14,16)
InChIKeySTDZRKQZQJXHEL-UHFFFAOYSA-N
XLogP2.94
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-1-chloroethyl]pyridine;hydrochloride
CID 171991541
1-methyl-N-(1-pyridin-3-ylethyl)tetrazol-5-amine
CID 63152413
(1R)-N-methyl-1-pyridin-3-ylethanamine
CID 26248773
2-fluoro-N-(1-pyridin-3-ylethyl)aniline
CID 43194891
2-N-(1-pyridin-3-ylethyl)pyrimidine-2,5-diamine
CID 61146602
3,6-dichloro-N-(1-pyridin-3-ylethyl)-1,2,4-triazin-5-amine
CID 81036306
5-(1-chloroethyl)-N-(pyridazin-3-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 106959213
N-[(1S)-1-pyridin-3-ylethyl]cyclopropanamine
CID 26385082
3-[(1R)-1-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol
CID 125139450
(1S)-1-phenyl-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
CID 11413502
5-chloro-4-N-(1-pyridin-3-ylethyl)pyrimidine-4,6-diamine
CID 114049758
2-chloro-N-[(1R)-1-pyridin-3-ylethyl]propanamide
CID 81405185

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-N-(1-pyridin-3-ylethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-chloroethyl)-N-(1-pyridin-3-ylethyl)-1,3,4-oxadiazol-2-amine (CID 106956656) is 5-(1-chloroethyl)-N-(1-pyridin-3-ylethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-chloroethyl)-N-(1-pyridin-3-ylethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-chloroethyl)-N-(1-pyridin-3-ylethyl)-1,3,4-oxadiazol-2-amine is CC(Cl)c1nnc(NC(C)c2cccnc2)o1.
What is the InChIKey of 5-(1-chloroethyl)-N-(1-pyridin-3-ylethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is STDZRKQZQJXHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-7(12)10-15-16-11(17-10)14-8(2)9-4-3-5-13-6-9/h3-8H,1-2H3,(H,14,16).
What are the key properties of 5-(1-chloroethyl)-N-(1-pyridin-3-ylethyl)-1,3,4-oxadiazol-2-amine?
5-(1-chloroethyl)-N-(1-pyridin-3-ylethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 252.71 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-N-(1-pyridin-3-ylethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106956656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).