(5-propan-2-yl-1,2-oxazol-3-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C18H24N4O2S — CID 155547888

IUPAC(5-propan-2-yl-1,2-oxazol-3-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCC(C)c1cc(C(=O)N2C[C@@H]3CC[C@H]2CN(Cc2cscn2)C3)no1
InChIInChI=1S/C18H24N4O2S/c1-12(2)17-5-16(20-24-17)18(23)22-7-13-3-4-15(22)9-21(6-13)8-14-10-25-11-19-14/h5,10-13,15H,3-4,6-9H2,1-2H3/t13-,15+/m1/s1
InChIKeyPBLNSTPPKQEDFE-HIFRSBDPSA-N
MW360.48 g/mol
LogP2.99
Rot. Bonds4

About (5-propan-2-yl-1,2-oxazol-3-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(5-propan-2-yl-1,2-oxazol-3-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 155547888) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is (5-propan-2-yl-1,2-oxazol-3-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(5-propan-2-yl-1,2-oxazol-3-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID155547888
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name(5-propan-2-yl-1,2-oxazol-3-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCC(C)c1cc(C(=O)N2C[C@@H]3CC[C@H]2CN(Cc2cscn2)C3)no1
InChIInChI=1S/C18H24N4O2S/c1-12(2)17-5-16(20-24-17)18(23)22-7-13-3-4-15(22)9-21(6-13)8-14-10-25-11-19-14/h5,10-13,15H,3-4,6-9H2,1-2H3/t13-,15+/m1/s1
InChIKeyPBLNSTPPKQEDFE-HIFRSBDPSA-N
XLogP2.99
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-propan-2-yl-1,2-oxazol-3-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (5-propan-2-yl-1,2-oxazol-3-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 155547888) is (5-propan-2-yl-1,2-oxazol-3-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (5-propan-2-yl-1,2-oxazol-3-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (5-propan-2-yl-1,2-oxazol-3-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is CC(C)c1cc(C(=O)N2C[C@@H]3CC[C@H]2CN(Cc2cscn2)C3)no1.
What is the InChIKey of (5-propan-2-yl-1,2-oxazol-3-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is PBLNSTPPKQEDFE-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-12(2)17-5-16(20-24-17)18(23)22-7-13-3-4-15(22)9-21(6-13)8-14-10-25-11-19-14/h5,10-13,15H,3-4,6-9H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of (5-propan-2-yl-1,2-oxazol-3-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(5-propan-2-yl-1,2-oxazol-3-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 360.48 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propan-2-yl-1,2-oxazol-3-yl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 155547888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).