2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde

C12H17FN2OS — CID 170950881

IUPAC2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(C[C@@H]2CCN(CCCF)C2)s1
InChIInChI=1S/C12H17FN2OS/c13-3-1-4-15-5-2-10(8-15)6-12-14-7-11(9-16)17-12/h7,9-10H,1-6,8H2/t10-/m0/s1
InChIKeyGTCUBASOWKVRBA-JTQLQIEISA-N
MW256.35 g/mol
LogP2.18
Rot. Bonds6

About 2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde

2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde (PubChem CID 170950881) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde
PubChem CID170950881
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(C[C@@H]2CCN(CCCF)C2)s1
InChIInChI=1S/C12H17FN2OS/c13-3-1-4-15-5-2-10(8-15)6-12-14-7-11(9-16)17-12/h7,9-10H,1-6,8H2/t10-/m0/s1
InChIKeyGTCUBASOWKVRBA-JTQLQIEISA-N
XLogP2.18
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(Propan-2-yl)-1,3-thiazole-5-carbaldehyde
CID 45083848
2-Cyclohexyl-1,3-thiazole-5-carbaldehyde
CID 61282684
2-(2-Methylpropyl)-1,3-thiazole-5-carbaldehyde
CID 61282885
2-Cyclobutyl-1,3-thiazole-5-carbaldehyde
CID 64984031
2-(1-Fluorocyclobutyl)-1,3-thiazole-5-carbaldehyde
CID 177798520
2-(3,3,3-Trifluoropropyl)-1,3-thiazole-5-carbaldehyde
CID 58378362
2-(4,4,4-Trifluoro-2-oxobutyl)-1,3-thiazole-5-carbaldehyde
CID 58378435
2-(2-Fluoropropan-2-yl)thiazole-5-carbaldehyde
CID 84766430
2-(4,4-Difluorocyclohexyl)-1,3-thiazole-5-carbaldehyde
CID 123941630
methyl 2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
CID 170950843
2-[[1-(3-Fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde
CID 170950858
methyl 2-[[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
CID 170950912

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde (CID 170950881) is 2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(C[C@@H]2CCN(CCCF)C2)s1.
What is the InChIKey of 2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is GTCUBASOWKVRBA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17FN2OS/c13-3-1-4-15-5-2-10(8-15)6-12-14-7-11(9-16)17-12/h7,9-10H,1-6,8H2/t10-/m0/s1.
What are the key properties of 2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde?
2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 256.35 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 170950881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).