4-[[(1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole

C21H25N5S — CID 70742087

IUPAC4-[[(1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
SMILESc1ccc(-n2cc(CN3C[C@H]4CC[C@@H]3CN(Cc3cscn3)C4)cn2)cc1
InChIInChI=1S/C21H25N5S/c1-2-4-20(5-3-1)26-12-18(8-23-26)11-25-10-17-6-7-21(25)14-24(9-17)13-19-15-27-16-22-19/h1-5,8,12,15-17,21H,6-7,9-11,13-14H2/t17-,21+/m0/s1
InChIKeyNQHMSXRWFFFMGE-LAUBAEHRSA-N
MW379.53 g/mol
LogP3.43
Rot. Bonds5

About 4-[[(1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole

4-[[(1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole (PubChem CID 70742087) has the molecular formula C21H25N5S and a molecular weight of 379.53 g/mol. Its IUPAC name is 4-[[(1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[(1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
PubChem CID70742087
Molecular FormulaC21H25N5S
Molecular Weight379.53 g/mol
Exact Mass379.18
IUPAC Name4-[[(1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
SMILESc1ccc(-n2cc(CN3C[C@H]4CC[C@@H]3CN(Cc3cscn3)C4)cn2)cc1
InChIInChI=1S/C21H25N5S/c1-2-4-20(5-3-1)26-12-18(8-23-26)11-25-10-17-6-7-21(25)14-24(9-17)13-19-15-27-16-22-19/h1-5,8,12,15-17,21H,6-7,9-11,13-14H2/t17-,21+/m0/s1
InChIKeyNQHMSXRWFFFMGE-LAUBAEHRSA-N
XLogP3.43
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
CID 72881085
N-phenyl-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
CID 72911265
4-[[(1R,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
CID 133115406
(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72881218
(1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133134963
4-[[6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
CID 156606322
N-[(1-phenylpyrazol-4-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 63829349
2-[(1-phenylpyrazol-4-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)pyrazol-3-amine
CID 75433632
6-benzyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 156603160
(4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 164641942
2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 70705130
(3-methoxyphenyl)-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70761678

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[(1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole (CID 70742087) is 4-[[(1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[(1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[(1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole is c1ccc(-n2cc(CN3C[C@H]4CC[C@@H]3CN(Cc3cscn3)C4)cn2)cc1.
What is the InChIKey of 4-[[(1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
The InChIKey is NQHMSXRWFFFMGE-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H25N5S/c1-2-4-20(5-3-1)26-12-18(8-23-26)11-25-10-17-6-7-21(25)14-24(9-17)13-19-15-27-16-22-19/h1-5,8,12,15-17,21H,6-7,9-11,13-14H2/t17-,21+/m0/s1.
What are the key properties of 4-[[(1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
4-[[(1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole has a molecular weight of 379.53 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 70742087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).