N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-imidazol-1-yl-N-methylethanamine

C16H24FN5S — CID 167891745

IUPACN-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-imidazol-1-yl-N-methylethanamine
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)CCn2ccnc2)cs1
InChIInChI=1S/C16H24FN5S/c1-13-19-15(11-23-13)9-22-8-14(17)7-16(22)10-20(2)5-6-21-4-3-18-12-21/h3-4,11-12,14,16H,5-10H2,1-2H3/t14-,16-/m0/s1
InChIKeyJAQBPLIWABNNEM-HOCLYGCPSA-N
MW337.47 g/mol
LogP2.19
Rot. Bonds7

About N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-imidazol-1-yl-N-methylethanamine

N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-imidazol-1-yl-N-methylethanamine (PubChem CID 167891745) has the molecular formula C16H24FN5S and a molecular weight of 337.47 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-imidazol-1-yl-N-methylethanamine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-imidazol-1-yl-N-methylethanamine
PubChem CID167891745
Molecular FormulaC16H24FN5S
Molecular Weight337.47 g/mol
Exact Mass337.17
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-imidazol-1-yl-N-methylethanamine
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)CCn2ccnc2)cs1
InChIInChI=1S/C16H24FN5S/c1-13-19-15(11-23-13)9-22-8-14(17)7-16(22)10-20(2)5-6-21-4-3-18-12-21/h3-4,11-12,14,16H,5-10H2,1-2H3/t14-,16-/m0/s1
InChIKeyJAQBPLIWABNNEM-HOCLYGCPSA-N
XLogP2.19
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-imidazol-1-yl-N-methylethanamine with MolForge

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Related Compounds

4-Methyl-2-[2-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1,3-thiazole
CID 56778657
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CID 118746156
3-(1-isopropyl-1H-imidazol-2-yl)-1-(1,3-thiazol-4-ylmethyl)piperidine
CID 72847349
2-(1-Ethoxyethyl)-4-[[2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 75398024
N-methyl-4-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)-1,3-thiazol-2-amine
CID 91829447
(2S)-4-(2-methylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
CID 95206783
4-[[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 99825630
(2S)-1-(2-ethylimidazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)propan-2-amine
CID 125440368
(2S)-1-(2-ethylimidazol-1-yl)-N-[(2-propyl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 125441890
(2S)-1-(2-ethylimidazol-1-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 164633880
4-[[4-[[1-(2,2,2-Trifluoroethyl)imidazol-2-yl]methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 53553487
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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-imidazol-1-yl-N-methylethanamine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-imidazol-1-yl-N-methylethanamine (CID 167891745) is N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-imidazol-1-yl-N-methylethanamine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-imidazol-1-yl-N-methylethanamine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-imidazol-1-yl-N-methylethanamine is Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)CCn2ccnc2)cs1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-imidazol-1-yl-N-methylethanamine?
The InChIKey is JAQBPLIWABNNEM-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H24FN5S/c1-13-19-15(11-23-13)9-22-8-14(17)7-16(22)10-20(2)5-6-21-4-3-18-12-21/h3-4,11-12,14,16H,5-10H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-imidazol-1-yl-N-methylethanamine?
N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-imidazol-1-yl-N-methylethanamine has a molecular weight of 337.47 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-imidazol-1-yl-N-methylethanamine is sourced from PubChem (CID 167891745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).