4-[[6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole

C18H26ClN5S — CID 156606322

IUPAC4-[[6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
SMILESCCc1nn(C)c(Cl)c1CN1CC2CCC1CN(Cc1cscn1)C2
InChIInChI=1S/C18H26ClN5S/c1-3-17-16(18(19)22(2)21-17)10-24-7-13-4-5-15(24)9-23(6-13)8-14-11-25-12-20-14/h11-13,15H,3-10H2,1-2H3
InChIKeySRPBKZHCVALVFX-UHFFFAOYSA-N
MW379.96 g/mol
LogP3.19
Rot. Bonds5

About 4-[[6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole

4-[[6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole (PubChem CID 156606322) has the molecular formula C18H26ClN5S and a molecular weight of 379.96 g/mol. Its IUPAC name is 4-[[6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
PubChem CID156606322
Molecular FormulaC18H26ClN5S
Molecular Weight379.96 g/mol
Exact Mass379.16
IUPAC Name4-[[6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
SMILESCCc1nn(C)c(Cl)c1CN1CC2CCC1CN(Cc1cscn1)C2
InChIInChI=1S/C18H26ClN5S/c1-3-17-16(18(19)22(2)21-17)10-24-7-13-4-5-15(24)9-23(6-13)8-14-11-25-12-20-14/h11-13,15H,3-10H2,1-2H3
InChIKeySRPBKZHCVALVFX-UHFFFAOYSA-N
XLogP3.19
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.96
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,5R)-3-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72910368
2-ethoxy-1-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 70705130
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)-N-ethyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72851001
4-[[(1S,5R)-6-[(1-phenylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
CID 70742087
(4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 164641942
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
(9aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 56752186
2-[1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]azetidin-3-yl]pyridine
CID 91836527
2-ethyl-4-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,3-thiazole
CID 164631173
(5-methylthiophen-3-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 78082657

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
The IUPAC name of 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) is 4-[[6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole is CCc1nn(C)c(Cl)c1CN1CC2CCC1CN(Cc1cscn1)C2.
What is the InChIKey of 4-[[6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
The InChIKey is SRPBKZHCVALVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5S/c1-3-17-16(18(19)22(2)21-17)10-24-7-13-4-5-15(24)9-23(6-13)8-14-11-25-12-20-14/h11-13,15H,3-10H2,1-2H3.
What are the key properties of 4-[[6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole?
4-[[6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole has a molecular weight of 379.96 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 156606322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).