4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole

C22H29N3S — CID 56905459

IUPAC4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
SMILESCCc1nc(C)sc1CN1C[C@@H](c2ccccc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C22H29N3S/c1-3-19-20(26-15(2)23-19)14-25-13-18(16-7-5-4-6-8-16)22-21(25)17-9-11-24(22)12-10-17/h4-8,17-18,21-22H,3,9-14H2,1-2H3/t18-,21+,22+/m0/s1
InChIKeyYSOOEZUCNYEOQO-VLCRHTCISA-N
MW367.56 g/mol
LogP4.08
Rot. Bonds4

About 4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole

4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole (PubChem CID 56905459) has the molecular formula C22H29N3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
PubChem CID56905459
Molecular FormulaC22H29N3S
Molecular Weight367.56 g/mol
Exact Mass367.21
IUPAC Name4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
SMILESCCc1nc(C)sc1CN1C[C@@H](c2ccccc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C22H29N3S/c1-3-19-20(26-15(2)23-19)14-25-13-18(16-7-5-4-6-8-16)22-21(25)17-9-11-24(22)12-10-17/h4-8,17-18,21-22H,3,9-14H2,1-2H3/t18-,21+,22+/m0/s1
InChIKeyYSOOEZUCNYEOQO-VLCRHTCISA-N
XLogP4.08
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole with MolForge

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Related Compounds

4-ethyl-2-methyl-5-[[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
CID 56885992
(2R,3S,6R)-5-benzyl-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56865189
(2S,3S,6S)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133123738
(2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56869809
5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-N-propylpyrimidin-2-amine
CID 56866142
(2R,3S,6R)-5-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56903207
5-[[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole
CID 56887987
4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid
CID 133112340
(2R,3R,6R)-3-(4-methylphenyl)-5-(pyridin-2-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56901549
ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate
CID 56889892
(2S,3R,6S)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133109798
3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride
CID 72941433

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole (CID 56905459) is 4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole is CCc1nc(C)sc1CN1C[C@@H](c2ccccc2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of 4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole?
The InChIKey is YSOOEZUCNYEOQO-VLCRHTCISA-N. The full InChI is InChI=1S/C22H29N3S/c1-3-19-20(26-15(2)23-19)14-25-13-18(16-7-5-4-6-8-16)22-21(25)17-9-11-24(22)12-10-17/h4-8,17-18,21-22H,3,9-14H2,1-2H3/t18-,21+,22+/m0/s1.
What are the key properties of 4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole?
4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole has a molecular weight of 367.56 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 56905459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).