(2R,3S)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-3-hydroxybutan-1-one

C18H21ClN4O3 — CID 178127846

IUPAC(2R,3S)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-3-hydroxybutan-1-one
SMILESC[C@H](O)[C@@H](Nc1nnc(-c2ccc(Cl)cc2)o1)C(=O)N1CCC2(CC2)C1
InChIInChI=1S/C18H21ClN4O3/c1-11(24)14(16(25)23-9-8-18(10-23)6-7-18)20-17-22-21-15(26-17)12-2-4-13(19)5-3-12/h2-5,11,14,24H,6-10H2,1H3,(H,20,22)/t11-,14+/m0/s1
InChIKeyCZSLIZINUHVURH-SMDDNHRTSA-N
MW376.84 g/mol
LogP2.56
Rot. Bonds5

About (2R,3S)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-3-hydroxybutan-1-one

(2R,3S)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-3-hydroxybutan-1-one (PubChem CID 178127846) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is (2R,3S)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-3-hydroxybutan-1-one.

Molecular Properties

Compound Name(2R,3S)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-3-hydroxybutan-1-one
PubChem CID178127846
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name(2R,3S)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-3-hydroxybutan-1-one
SMILESC[C@H](O)[C@@H](Nc1nnc(-c2ccc(Cl)cc2)o1)C(=O)N1CCC2(CC2)C1
InChIInChI=1S/C18H21ClN4O3/c1-11(24)14(16(25)23-9-8-18(10-23)6-7-18)20-17-22-21-15(26-17)12-2-4-13(19)5-3-12/h2-5,11,14,24H,6-10H2,1H3,(H,20,22)/t11-,14+/m0/s1
InChIKeyCZSLIZINUHVURH-SMDDNHRTSA-N
XLogP2.56
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-3-hydroxybutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-3-hydroxybutan-1-one?
The IUPAC name of (2R,3S)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-3-hydroxybutan-1-one (CID 178127846) is (2R,3S)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-3-hydroxybutan-1-one.
What is the SMILES notation for (2R,3S)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-3-hydroxybutan-1-one?
The canonical SMILES for (2R,3S)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-3-hydroxybutan-1-one is C[C@H](O)[C@@H](Nc1nnc(-c2ccc(Cl)cc2)o1)C(=O)N1CCC2(CC2)C1.
What is the InChIKey of (2R,3S)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-3-hydroxybutan-1-one?
The InChIKey is CZSLIZINUHVURH-SMDDNHRTSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-11(24)14(16(25)23-9-8-18(10-23)6-7-18)20-17-22-21-15(26-17)12-2-4-13(19)5-3-12/h2-5,11,14,24H,6-10H2,1H3,(H,20,22)/t11-,14+/m0/s1.
What are the key properties of (2R,3S)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-3-hydroxybutan-1-one?
(2R,3S)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-3-hydroxybutan-1-one has a molecular weight of 376.84 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]amino]-3-hydroxybutan-1-one is sourced from PubChem (CID 178127846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).