[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone

C16H18F3N5OS — CID 50982189

IUPAC[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)N3CC[C@H]4CC[C@@H](C3)N4)cs2)n1
InChIInChI=1S/C16H18F3N5OS/c1-9-6-13(16(17,18)19)24(22-9)15-21-12(8-26-15)14(25)23-5-4-10-2-3-11(7-23)20-10/h6,8,10-11,20H,2-5,7H2,1H3/t10-,11+/m1/s1
InChIKeyYIQRZXJISIJPFR-MNOVXSKESA-N
MW385.42 g/mol
LogP2.62
Rot. Bonds2

About [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone

[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone (PubChem CID 50982189) has the molecular formula C16H18F3N5OS and a molecular weight of 385.42 g/mol. Its IUPAC name is [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
PubChem CID50982189
Molecular FormulaC16H18F3N5OS
Molecular Weight385.42 g/mol
Exact Mass385.12
IUPAC Name[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)N3CC[C@H]4CC[C@@H](C3)N4)cs2)n1
InChIInChI=1S/C16H18F3N5OS/c1-9-6-13(16(17,18)19)24(22-9)15-21-12(8-26-15)14(25)23-5-4-10-2-3-11(7-23)20-10/h6,8,10-11,20H,2-5,7H2,1H3/t10-,11+/m1/s1
InChIKeyYIQRZXJISIJPFR-MNOVXSKESA-N
XLogP2.62
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone with MolForge

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Related Compounds

US10065972, Example 313
CID 124154652
2-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 46968831
N-[4-[3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 72142629
(3,5-Dimethylpyrazol-1-yl)-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone
CID 5018592
4-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)thiomorpholine
CID 118773027
4-methyl-1-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)-1,2,3,6-tetrahydropyridine
CID 119063578
2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 135093167
2-[4-[2-[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 67608548
1-[5-(difluoromethyl)-6-ethyl-7-oxo-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 124154654
(4-methylpiperazino){2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}methanone
CID 1477903
N-[2-(1-cyclohexenyl)ethyl]-2-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)-1-hydrazinecarbothioamide
CID 3488620
N-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
CID 56907305

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone (CID 50982189) is [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone is Cc1cc(C(F)(F)F)n(-c2nc(C(=O)N3CC[C@H]4CC[C@@H](C3)N4)cs2)n1.
What is the InChIKey of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
The InChIKey is YIQRZXJISIJPFR-MNOVXSKESA-N. The full InChI is InChI=1S/C16H18F3N5OS/c1-9-6-13(16(17,18)19)24(22-9)15-21-12(8-26-15)14(25)23-5-4-10-2-3-11(7-23)20-10/h6,8,10-11,20H,2-5,7H2,1H3/t10-,11+/m1/s1.
What are the key properties of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone?
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone has a molecular weight of 385.42 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 50982189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).