5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-propan-2-ylthiadiazole

C16H20FN3S — CID 95707621

IUPAC5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-propan-2-ylthiadiazole
SMILESCC(C)c1nnsc1CN1CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H20FN3S/c1-11(2)16-15(21-19-18-16)10-20-9-3-4-14(20)12-5-7-13(17)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3/t14-/m0/s1
InChIKeyIQPDTIVISJHZPI-AWEZNQCLSA-N
MW305.42 g/mol
LogP4.14
Rot. Bonds4

About 5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-propan-2-ylthiadiazole

5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-propan-2-ylthiadiazole (PubChem CID 95707621) has the molecular formula C16H20FN3S and a molecular weight of 305.42 g/mol. Its IUPAC name is 5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-propan-2-ylthiadiazole.

Molecular Properties

Compound Name5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-propan-2-ylthiadiazole
PubChem CID95707621
Molecular FormulaC16H20FN3S
Molecular Weight305.42 g/mol
Exact Mass305.14
IUPAC Name5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-propan-2-ylthiadiazole
SMILESCC(C)c1nnsc1CN1CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H20FN3S/c1-11(2)16-15(21-19-18-16)10-20-9-3-4-14(20)12-5-7-13(17)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3/t14-/m0/s1
InChIKeyIQPDTIVISJHZPI-AWEZNQCLSA-N
XLogP4.14
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
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
5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-4-methylthiadiazole
CID 72911636
1-ethyl-N-(thiadiazol-4-ylmethyl)-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 86787817
(1S)-N,N-dimethyl-1-[4-[[methyl-[(4-methylthiadiazol-5-yl)methyl]amino]methyl]phenyl]ethanamine
CID 100024156
N-[(4-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide
CID 57031214
N-[(2-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide
CID 57131893
4-[[(3R)-3-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]thiadiazole
CID 139302679

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-propan-2-ylthiadiazole?
The IUPAC name of 5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-propan-2-ylthiadiazole (CID 95707621) is 5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-propan-2-ylthiadiazole.
What is the SMILES notation for 5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-propan-2-ylthiadiazole?
The canonical SMILES for 5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-propan-2-ylthiadiazole is CC(C)c1nnsc1CN1CCC[C@H]1c1ccc(F)cc1.
What is the InChIKey of 5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-propan-2-ylthiadiazole?
The InChIKey is IQPDTIVISJHZPI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20FN3S/c1-11(2)16-15(21-19-18-16)10-20-9-3-4-14(20)12-5-7-13(17)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3/t14-/m0/s1.
What are the key properties of 5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-propan-2-ylthiadiazole?
5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-propan-2-ylthiadiazole has a molecular weight of 305.42 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-4-propan-2-ylthiadiazole is sourced from PubChem (CID 95707621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).