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

C21H25N5S — CID 72881085

IUPAC4-[[(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
SMILESc1ccc(-c2[nH]ncc2CN2C[C@H]3CC[C@@H]2CN(Cc2cscn2)C3)cc1
InChIInChI=1S/C21H25N5S/c1-2-4-17(5-3-1)21-18(8-23-24-21)11-26-10-16-6-7-20(26)13-25(9-16)12-19-14-27-15-22-19/h1-5,8,14-16,20H,6-7,9-13H2,(H,23,24)/t16-,20+/m0/s1
InChIKeyDZZDDVVSHCVJRV-OXJNMPFZSA-N
MW379.53 g/mol
LogP3.63
Rot. Bonds5

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

4-[[(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole (PubChem CID 72881085) has the molecular formula C21H25N5S and a molecular weight of 379.53 g/mol. Its IUPAC name is 4-[[(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
PubChem CID72881085
Molecular FormulaC21H25N5S
Molecular Weight379.53 g/mol
Exact Mass379.18
IUPAC Name4-[[(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
SMILESc1ccc(-c2[nH]ncc2CN2C[C@H]3CC[C@@H]2CN(Cc2cscn2)C3)cc1
InChIInChI=1S/C21H25N5S/c1-2-4-17(5-3-1)21-18(8-23-24-21)11-26-10-16-6-7-20(26)13-25(9-16)12-19-14-27-15-22-19/h1-5,8,14-16,20H,6-7,9-13H2,(H,23,24)/t16-,20+/m0/s1
InChIKeyDZZDDVVSHCVJRV-OXJNMPFZSA-N
XLogP3.63
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70719751
(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70780001
4-[[(1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
CID 70742087
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
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
(1S,5R)-N-ethyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72851001
2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 70705130
(4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 164641942
4-[(4-benzylpiperazin-1-yl)methyl]-1,3-thiazole
CID 51073552
(1S,5R)-3-benzyl-6-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72892585
[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 77091978

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
The IUPAC name of 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) is 4-[[(1S,5R)-6-[(5-phenyl-1H-pyrazol-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-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole is c1ccc(-c2[nH]ncc2CN2C[C@H]3CC[C@@H]2CN(Cc2cscn2)C3)cc1.
What is the InChIKey of 4-[[(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
The InChIKey is DZZDDVVSHCVJRV-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H25N5S/c1-2-4-17(5-3-1)21-18(8-23-24-21)11-26-10-16-6-7-20(26)13-25(9-16)12-19-14-27-15-22-19/h1-5,8,14-16,20H,6-7,9-13H2,(H,23,24)/t16-,20+/m0/s1.
What are the key properties of 4-[[(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
4-[[(1S,5R)-6-[(5-phenyl-1H-pyrazol-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 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,5R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 72881085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).