[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone

C21H18F3N5OS — CID 121371943

IUPAC[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
SMILESO=C(c1cccnc1-c1nccs1)N1CC2CCC(C1)N2c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C21H18F3N5OS/c22-21(23,24)13-5-7-25-17(10-13)29-14-3-4-15(29)12-28(11-14)20(30)16-2-1-6-26-18(16)19-27-8-9-31-19/h1-2,5-10,14-15H,3-4,11-12H2
InChIKeyQBMKGBOBPNQPRT-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.11
Rot. Bonds3

About [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone

[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone (PubChem CID 121371943) has the molecular formula C21H18F3N5OS and a molecular weight of 445.47 g/mol. Its IUPAC name is [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone.

Molecular Properties

Compound Name[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
PubChem CID121371943
Molecular FormulaC21H18F3N5OS
Molecular Weight445.47 g/mol
Exact Mass445.12
IUPAC Name[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
SMILESO=C(c1cccnc1-c1nccs1)N1CC2CCC(C1)N2c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C21H18F3N5OS/c22-21(23,24)13-5-7-25-17(10-13)29-14-3-4-15(29)12-28(11-14)20(30)16-2-1-6-26-18(16)19-27-8-9-31-19/h1-2,5-10,14-15H,3-4,11-12H2
InChIKeyQBMKGBOBPNQPRT-UHFFFAOYSA-N
XLogP4.11
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 118876766
[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 139504831
[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 123497602
(2-iodophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251330
[2-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251550
(2-chloro-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668646
(3R,6S)-6-methyl-1-[4-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 99857723
[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 126818111
(3-aminopyrrolidin-1-yl)-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone
CID 69008552
(5-thiophen-2-yl-1H-pyrazol-3-yl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251240
pyrimidin-2-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100738519
[5-methyl-2-(1,3-thiazol-2-yl)-3-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 130249652

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
The IUPAC name of [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone (CID 121371943) is [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone.
What is the SMILES notation for [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
The canonical SMILES for [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone is O=C(c1cccnc1-c1nccs1)N1CC2CCC(C1)N2c1cc(C(F)(F)F)ccn1.
What is the InChIKey of [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
The InChIKey is QBMKGBOBPNQPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5OS/c22-21(23,24)13-5-7-25-17(10-13)29-14-3-4-15(29)12-28(11-14)20(30)16-2-1-6-26-18(16)19-27-8-9-31-19/h1-2,5-10,14-15H,3-4,11-12H2.
What are the key properties of [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone has a molecular weight of 445.47 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone is sourced from PubChem (CID 121371943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).