N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide

C18H24FN3O2S — CID 128991114

IUPACN-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide
SMILESCc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)C(=O)CCc1ccco1
InChIInChI=1S/C18H24FN3O2S/c1-13-17(25-12-20-13)11-22-9-14(19)8-15(22)10-21(2)18(23)6-5-16-4-3-7-24-16/h3-4,7,12,14-15H,5-6,8-11H2,1-2H3/t14-,15-/m0/s1
InChIKeySPSBTFSPKJVSEL-GJZGRUSLSA-N
MW365.47 g/mol
LogP3.05
Rot. Bonds7

About N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide

N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide (PubChem CID 128991114) has the molecular formula C18H24FN3O2S and a molecular weight of 365.47 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide
PubChem CID128991114
Molecular FormulaC18H24FN3O2S
Molecular Weight365.47 g/mol
Exact Mass365.16
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide
SMILESCc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)C(=O)CCc1ccco1
InChIInChI=1S/C18H24FN3O2S/c1-13-17(25-12-20-13)11-22-9-14(19)8-15(22)10-21(2)18(23)6-5-16-4-3-7-24-16/h3-4,7,12,14-15H,5-6,8-11H2,1-2H3/t14-,15-/m0/s1
InChIKeySPSBTFSPKJVSEL-GJZGRUSLSA-N
XLogP3.05
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.05
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-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide (CID 128991114) is N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide is Cc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)C(=O)CCc1ccco1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide?
The InChIKey is SPSBTFSPKJVSEL-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24FN3O2S/c1-13-17(25-12-20-13)11-22-9-14(19)8-15(22)10-21(2)18(23)6-5-16-4-3-7-24-16/h3-4,7,12,14-15H,5-6,8-11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide?
N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide has a molecular weight of 365.47 g/mol, XLogP of 3.05, 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-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-3-(furan-2-yl)-N-methylpropanamide is sourced from PubChem (CID 128991114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).