[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

C18H27N3OS — CID 133114377

IUPAC[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)s1
InChIInChI=1S/C18H27N3OS/c1-12-17(23-13(2)19-12)18(22)21-10-15-6-7-16(11-21)20(9-15)8-14-4-3-5-14/h14-16H,3-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyANIJYRIMOZOSBL-HOTGVXAUSA-N
MW333.50 g/mol
LogP3.10
Rot. Bonds3

About [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (PubChem CID 133114377) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
PubChem CID133114377
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)s1
InChIInChI=1S/C18H27N3OS/c1-12-17(23-13(2)19-12)18(22)21-10-15-6-7-16(11-21)20(9-15)8-14-4-3-5-14/h14-16H,3-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyANIJYRIMOZOSBL-HOTGVXAUSA-N
XLogP3.10
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (CID 133114377) is [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)s1.
What is the InChIKey of [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The InChIKey is ANIJYRIMOZOSBL-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-12-17(23-13(2)19-12)18(22)21-10-15-6-7-16(11-21)20(9-15)8-14-4-3-5-14/h14-16H,3-11H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone has a molecular weight of 333.50 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 133114377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).