(1S)-2-cyclopropyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine

C12H16N4OS — CID 112734864

IUPAC(1S)-2-cyclopropyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCc1nc(Cc2noc([C@@H](N)CC3CC3)n2)cs1
InChIInChI=1S/C12H16N4OS/c1-7-14-9(6-18-7)5-11-15-12(17-16-11)10(13)4-8-2-3-8/h6,8,10H,2-5,13H2,1H3/t10-/m0/s1
InChIKeyLRMHLLHQPZEBQE-JTQLQIEISA-N
MW264.35 g/mol
LogP2.23
Rot. Bonds5

About (1S)-2-cyclopropyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine

(1S)-2-cyclopropyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 112734864) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is (1S)-2-cyclopropyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-2-cyclopropyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID112734864
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name(1S)-2-cyclopropyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCc1nc(Cc2noc([C@@H](N)CC3CC3)n2)cs1
InChIInChI=1S/C12H16N4OS/c1-7-14-9(6-18-7)5-11-15-12(17-16-11)10(13)4-8-2-3-8/h6,8,10H,2-5,13H2,1H3/t10-/m0/s1
InChIKeyLRMHLLHQPZEBQE-JTQLQIEISA-N
XLogP2.23
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-cyclopropyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of (1S)-2-cyclopropyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine (CID 112734864) is (1S)-2-cyclopropyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for (1S)-2-cyclopropyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for (1S)-2-cyclopropyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine is Cc1nc(Cc2noc([C@@H](N)CC3CC3)n2)cs1.
What is the InChIKey of (1S)-2-cyclopropyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is LRMHLLHQPZEBQE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N4OS/c1-7-14-9(6-18-7)5-11-15-12(17-16-11)10(13)4-8-2-3-8/h6,8,10H,2-5,13H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-2-cyclopropyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
(1S)-2-cyclopropyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 264.35 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-cyclopropyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 112734864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).