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

C16H27FN4S — CID 120857651

IUPACN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1-piperidin-3-ylmethanamine
SMILESCN(CC1CCCNC1)C[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C16H27FN4S/c1-20(9-13-3-2-4-18-8-13)11-15-7-14(17)10-21(15)12-16-19-5-6-22-16/h5-6,13-15,18H,2-4,7-12H2,1H3/t13?,14-,15-/m0/s1
InChIKeyVKECTPZVFIDSEX-FGRDXJNISA-N
MW326.49 g/mol
LogP1.99
Rot. Bonds6

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

N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1-piperidin-3-ylmethanamine (PubChem CID 120857651) has the molecular formula C16H27FN4S and a molecular weight of 326.49 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1-piperidin-3-ylmethanamine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1-piperidin-3-ylmethanamine
PubChem CID120857651
Molecular FormulaC16H27FN4S
Molecular Weight326.49 g/mol
Exact Mass326.19
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1-piperidin-3-ylmethanamine
SMILESCN(CC1CCCNC1)C[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C16H27FN4S/c1-20(9-13-3-2-4-18-8-13)11-15-7-14(17)10-21(15)12-16-19-5-6-22-16/h5-6,13-15,18H,2-4,7-12H2,1H3/t13?,14-,15-/m0/s1
InChIKeyVKECTPZVFIDSEX-FGRDXJNISA-N
XLogP1.99
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 51.99
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-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1-piperidin-3-ylmethanamine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1-piperidin-3-ylmethanamine (CID 120857651) is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1-piperidin-3-ylmethanamine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1-piperidin-3-ylmethanamine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1-piperidin-3-ylmethanamine is CN(CC1CCCNC1)C[C@@H]1C[C@H](F)CN1Cc1nccs1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1-piperidin-3-ylmethanamine?
The InChIKey is VKECTPZVFIDSEX-FGRDXJNISA-N. The full InChI is InChI=1S/C16H27FN4S/c1-20(9-13-3-2-4-18-8-13)11-15-7-14(17)10-21(15)12-16-19-5-6-22-16/h5-6,13-15,18H,2-4,7-12H2,1H3/t13?,14-,15-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1-piperidin-3-ylmethanamine?
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1-piperidin-3-ylmethanamine has a molecular weight of 326.49 g/mol, XLogP of 1.99, 6 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-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1-piperidin-3-ylmethanamine is sourced from PubChem (CID 120857651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).