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

C17H22FN3O2S — CID 128970634

IUPACN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)C(=O)CCc1ccco1
InChIInChI=1S/C17H22FN3O2S/c1-20(17(22)5-4-15-3-2-7-23-15)11-14-9-13(18)10-21(14)12-16-19-6-8-24-16/h2-3,6-8,13-14H,4-5,9-12H2,1H3/t13-,14-/m0/s1
InChIKeyUEGOHJMGAIKEBK-KBPBESRZSA-N
MW351.45 g/mol
LogP2.74
Rot. Bonds7

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

N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide (PubChem CID 128970634) has the molecular formula C17H22FN3O2S and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide
PubChem CID128970634
Molecular FormulaC17H22FN3O2S
Molecular Weight351.45 g/mol
Exact Mass351.14
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)C(=O)CCc1ccco1
InChIInChI=1S/C17H22FN3O2S/c1-20(17(22)5-4-15-3-2-7-23-15)11-14-9-13(18)10-21(14)12-16-19-6-8-24-16/h2-3,6-8,13-14H,4-5,9-12H2,1H3/t13-,14-/m0/s1
InChIKeyUEGOHJMGAIKEBK-KBPBESRZSA-N
XLogP2.74
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.74
H-Bond Donors ≤ 50
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]-3-(furan-2-yl)-N-methylpropanamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide (CID 128970634) is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide is CN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)C(=O)CCc1ccco1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide?
The InChIKey is UEGOHJMGAIKEBK-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22FN3O2S/c1-20(17(22)5-4-15-3-2-7-23-15)11-14-9-13(18)10-21(14)12-16-19-6-8-24-16/h2-3,6-8,13-14H,4-5,9-12H2,1H3/t13-,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide?
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide has a molecular weight of 351.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 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]-3-(furan-2-yl)-N-methylpropanamide is sourced from PubChem (CID 128970634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).