N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]thiolan-3-amine

C14H23FN4S — CID 128994964

IUPACN-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]thiolan-3-amine
SMILESCn1ccnc1CN1C[C@@H](F)C[C@H]1CNC1CCSC1
InChIInChI=1S/C14H23FN4S/c1-18-4-3-16-14(18)9-19-8-11(15)6-13(19)7-17-12-2-5-20-10-12/h3-4,11-13,17H,2,5-10H2,1H3/t11-,12?,13-/m0/s1
InChIKeyBMKIPFBMDGLWBF-RXTYADHFSA-N
MW298.43 g/mol
LogP1.43
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]thiolan-3-amine

N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]thiolan-3-amine (PubChem CID 128994964) has the molecular formula C14H23FN4S and a molecular weight of 298.43 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]thiolan-3-amine
PubChem CID128994964
Molecular FormulaC14H23FN4S
Molecular Weight298.43 g/mol
Exact Mass298.16
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]thiolan-3-amine
SMILESCn1ccnc1CN1C[C@@H](F)C[C@H]1CNC1CCSC1
InChIInChI=1S/C14H23FN4S/c1-18-4-3-16-14(18)9-19-8-11(15)6-13(19)7-17-12-2-5-20-10-12/h3-4,11-13,17H,2,5-10H2,1H3/t11-,12?,13-/m0/s1
InChIKeyBMKIPFBMDGLWBF-RXTYADHFSA-N
XLogP1.43
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]thiolan-3-amine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]thiolan-3-amine (CID 128994964) is N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]thiolan-3-amine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]thiolan-3-amine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]thiolan-3-amine is Cn1ccnc1CN1C[C@@H](F)C[C@H]1CNC1CCSC1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]thiolan-3-amine?
The InChIKey is BMKIPFBMDGLWBF-RXTYADHFSA-N. The full InChI is InChI=1S/C14H23FN4S/c1-18-4-3-16-14(18)9-19-8-11(15)6-13(19)7-17-12-2-5-20-10-12/h3-4,11-13,17H,2,5-10H2,1H3/t11-,12?,13-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]thiolan-3-amine?
N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]thiolan-3-amine has a molecular weight of 298.43 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]thiolan-3-amine is sourced from PubChem (CID 128994964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).