(4-methyl-2-phenyl-1,3-thiazol-5-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C21H26N2OS — CID 11428193

IUPAC(4-methyl-2-phenyl-1,3-thiazol-5-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1nc(-c2ccccc2)sc1C(=O)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C21H26N2OS/c1-14-17(25-18(22-14)15-8-6-5-7-9-15)19(24)23-13-21(4)11-16(23)10-20(2,3)12-21/h5-9,16H,10-13H2,1-4H3
InChIKeyTUPDNAUFOQVZDL-UHFFFAOYSA-N
MW354.52 g/mol
LogP5.16
Rot. Bonds2

About (4-methyl-2-phenyl-1,3-thiazol-5-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

(4-methyl-2-phenyl-1,3-thiazol-5-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 11428193) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is (4-methyl-2-phenyl-1,3-thiazol-5-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name(4-methyl-2-phenyl-1,3-thiazol-5-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID11428193
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name(4-methyl-2-phenyl-1,3-thiazol-5-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCc1nc(-c2ccccc2)sc1C(=O)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C21H26N2OS/c1-14-17(25-18(22-14)15-8-6-5-7-9-15)19(24)23-13-21(4)11-16(23)10-20(2,3)12-21/h5-9,16H,10-13H2,1-4H3
InChIKeyTUPDNAUFOQVZDL-UHFFFAOYSA-N
XLogP5.16
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-phenyl-1,3-thiazol-5-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of (4-methyl-2-phenyl-1,3-thiazol-5-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 11428193) is (4-methyl-2-phenyl-1,3-thiazol-5-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for (4-methyl-2-phenyl-1,3-thiazol-5-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for (4-methyl-2-phenyl-1,3-thiazol-5-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is Cc1nc(-c2ccccc2)sc1C(=O)N1CC2(C)CC1CC(C)(C)C2.
What is the InChIKey of (4-methyl-2-phenyl-1,3-thiazol-5-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is TUPDNAUFOQVZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-14-17(25-18(22-14)15-8-6-5-7-9-15)19(24)23-13-21(4)11-16(23)10-20(2,3)12-21/h5-9,16H,10-13H2,1-4H3.
What are the key properties of (4-methyl-2-phenyl-1,3-thiazol-5-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 354.52 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-phenyl-1,3-thiazol-5-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 11428193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).