1-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone

C14H21N3OS — CID 133132957

IUPAC1-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(C)c(CC(=O)N2[C@@H]3CCNC[C@H]2CC3)s1
InChIInChI=1S/C14H21N3OS/c1-9-13(19-10(2)16-9)7-14(18)17-11-3-4-12(17)8-15-6-5-11/h11-12,15H,3-8H2,1-2H3/t11-,12+/m0/s1
InChIKeyCMNLRGVYKHTWCT-NWDGAFQWSA-N
MW279.41 g/mol
LogP1.66
Rot. Bonds2

About 1-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone

1-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone (PubChem CID 133132957) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
PubChem CID133132957
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name1-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(C)c(CC(=O)N2[C@@H]3CCNC[C@H]2CC3)s1
InChIInChI=1S/C14H21N3OS/c1-9-13(19-10(2)16-9)7-14(18)17-11-3-4-12(17)8-15-6-5-11/h11-12,15H,3-8H2,1-2H3/t11-,12+/m0/s1
InChIKeyCMNLRGVYKHTWCT-NWDGAFQWSA-N
XLogP1.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone (CID 133132957) is 1-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone is Cc1nc(C)c(CC(=O)N2[C@@H]3CCNC[C@H]2CC3)s1.
What is the InChIKey of 1-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The InChIKey is CMNLRGVYKHTWCT-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-9-13(19-10(2)16-9)7-14(18)17-11-3-4-12(17)8-15-6-5-11/h11-12,15H,3-8H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of 1-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
1-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone has a molecular weight of 279.41 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 133132957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).