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

C18H24N4S — CID 72911636

IUPAC5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-4-methylthiadiazole
SMILESCc1nnsc1CN1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C18H24N4S/c1-14-18(23-20-19-14)13-21-9-16-7-8-17(12-21)22(11-16)10-15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3/t16-,17+/m0/s1
InChIKeyKFRSJALSVYDFOS-DLBZAZTESA-N
MW328.48 g/mol
LogP2.94
Rot. Bonds4

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

5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-4-methylthiadiazole (PubChem CID 72911636) has the molecular formula C18H24N4S and a molecular weight of 328.48 g/mol. Its IUPAC name is 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-4-methylthiadiazole.

Molecular Properties

Compound Name5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-4-methylthiadiazole
PubChem CID72911636
Molecular FormulaC18H24N4S
Molecular Weight328.48 g/mol
Exact Mass328.17
IUPAC Name5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-4-methylthiadiazole
SMILESCc1nnsc1CN1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C18H24N4S/c1-14-18(23-20-19-14)13-21-9-16-7-8-17(12-21)22(11-16)10-15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3/t16-,17+/m0/s1
InChIKeyKFRSJALSVYDFOS-DLBZAZTESA-N
XLogP2.94
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-4-methylthiadiazole with MolForge

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Related Compounds

(1S*,5R*)-6-benzyl-3-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133117168
5-[[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole
CID 155564306
5-[[(1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-4-methylthiadiazole
CID 155565180
4-(4-Fluorobenzyl)-3-isopropyl-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,4-diazepan-5-one
CID 56867812
5-{[2-(4-Fluorophenyl)-1-pyrrolidinyl]methyl}-4-isopropyl-1,2,3-thiadiazole
CID 56882428
(1S*,5R*)-3-benzyl-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70753480
(1S*,5R*)-3-(4-fluorobenzyl)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72877021
(1S)-N,N-dimethyl-1-[4-[[methyl-[(4-methylthiadiazol-5-yl)methyl]amino]methyl]phenyl]ethanamine
CID 100024156
(3R)-4-[(4-fluorophenyl)methyl]-1-[(4-methylthiadiazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95543013
(3S)-4-[(4-fluorophenyl)methyl]-1-[(4-methylthiadiazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95543014
5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-propan-2-ylthiadiazole
CID 95707620
5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-propan-2-ylthiadiazole
CID 95707621

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-4-methylthiadiazole?
The IUPAC name of 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-4-methylthiadiazole (CID 72911636) is 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-4-methylthiadiazole.
What is the SMILES notation for 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-4-methylthiadiazole?
The canonical SMILES for 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-4-methylthiadiazole is Cc1nnsc1CN1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2.
What is the InChIKey of 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-4-methylthiadiazole?
The InChIKey is KFRSJALSVYDFOS-DLBZAZTESA-N. The full InChI is InChI=1S/C18H24N4S/c1-14-18(23-20-19-14)13-21-9-16-7-8-17(12-21)22(11-16)10-15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3/t16-,17+/m0/s1.
What are the key properties of 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-4-methylthiadiazole?
5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-4-methylthiadiazole has a molecular weight of 328.48 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-4-methylthiadiazole is sourced from PubChem (CID 72911636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).