1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine

C13H18FN5S2 — CID 128971470

IUPAC1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine
SMILESCN(Cc1csnn1)C[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C13H18FN5S2/c1-18(6-11-9-21-17-16-11)7-12-4-10(14)5-19(12)8-13-15-2-3-20-13/h2-3,9-10,12H,4-8H2,1H3/t10-,12-/m0/s1
InChIKeyJOANINQLHKMETB-JQWIXIFHSA-N
MW327.45 g/mol
LogP2.04
Rot. Bonds6

About 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine

1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine (PubChem CID 128971470) has the molecular formula C13H18FN5S2 and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine
PubChem CID128971470
Molecular FormulaC13H18FN5S2
Molecular Weight327.45 g/mol
Exact Mass327.10
IUPAC Name1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine
SMILESCN(Cc1csnn1)C[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C13H18FN5S2/c1-18(6-11-9-21-17-16-11)7-12-4-10(14)5-19(12)8-13-15-2-3-20-13/h2-3,9-10,12H,4-8H2,1H3/t10-,12-/m0/s1
InChIKeyJOANINQLHKMETB-JQWIXIFHSA-N
XLogP2.04
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine
CID 128972455
1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine
CID 128974126
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine
CID 154753737
3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 167948421
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide
CID 128973242
5-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]-1,3-thiazol-2-amine
CID 120905352
[4-[[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]phenyl]methanol
CID 128995371
1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
CID 129332659
N-(2,3-dihydro-1H-indol-7-ylmethyl)-1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120857676
3-[[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 154753863
(2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine
CID 129338741
1-[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propylpyrazol-4-yl)methyl]methanamine
CID 128971385

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine (CID 128971470) is 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine is CN(Cc1csnn1)C[C@@H]1C[C@H](F)CN1Cc1nccs1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine?
The InChIKey is JOANINQLHKMETB-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H18FN5S2/c1-18(6-11-9-21-17-16-11)7-12-4-10(14)5-19(12)8-13-15-2-3-20-13/h2-3,9-10,12H,4-8H2,1H3/t10-,12-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine?
1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine has a molecular weight of 327.45 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine is sourced from PubChem (CID 128971470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).