[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(1,3-thiazol-5-yl)methanone

C15H21N3OS — CID 110141748

IUPAC[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(1,3-thiazol-5-yl)methanone
SMILESCN1[C@@H]2CN(C(=O)c3cncs3)[C@@H]3CCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C15H21N3OS/c1-15-6-10-8-18(14(19)11-7-16-9-20-11)13(15)5-3-4-12(15)17(10)2/h7,9-10,12-13H,3-6,8H2,1-2H3/t10-,12-,13+,15-/m0/s1
InChIKeyHDXUXXUWVXJKFL-DNVSUFBTSA-N
MW291.42 g/mol
LogP2.23
Rot. Bonds1

About [(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(1,3-thiazol-5-yl)methanone

[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(1,3-thiazol-5-yl)methanone (PubChem CID 110141748) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is [(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(1,3-thiazol-5-yl)methanone
PubChem CID110141748
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(1,3-thiazol-5-yl)methanone
SMILESCN1[C@@H]2CN(C(=O)c3cncs3)[C@@H]3CCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C15H21N3OS/c1-15-6-10-8-18(14(19)11-7-16-9-20-11)13(15)5-3-4-12(15)17(10)2/h7,9-10,12-13H,3-6,8H2,1-2H3/t10-,12-,13+,15-/m0/s1
InChIKeyHDXUXXUWVXJKFL-DNVSUFBTSA-N
XLogP2.23
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(1,3-thiazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(1,3-thiazol-5-yl)methanone?
The IUPAC name of [(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(1,3-thiazol-5-yl)methanone (CID 110141748) is [(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(1,3-thiazol-5-yl)methanone is CN1[C@@H]2CN(C(=O)c3cncs3)[C@@H]3CCC[C@H]1[C@]3(C)C2.
What is the InChIKey of [(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(1,3-thiazol-5-yl)methanone?
The InChIKey is HDXUXXUWVXJKFL-DNVSUFBTSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-15-6-10-8-18(14(19)11-7-16-9-20-11)13(15)5-3-4-12(15)17(10)2/h7,9-10,12-13H,3-6,8H2,1-2H3/t10-,12-,13+,15-/m0/s1.
What are the key properties of [(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(1,3-thiazol-5-yl)methanone?
[(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(1,3-thiazol-5-yl)methanone has a molecular weight of 291.42 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,8S,9S)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 110141748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).