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

C16H20FN3O2S — CID 128971828

IUPACN-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylfuran-2-carboxamide
SMILESCc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)C(=O)c1ccco1
InChIInChI=1S/C16H20FN3O2S/c1-11-15(23-10-18-11)9-20-7-12(17)6-13(20)8-19(2)16(21)14-4-3-5-22-14/h3-5,10,12-13H,6-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyDMQOXNCEMFCCHN-STQMWFEESA-N
MW337.42 g/mol
LogP2.73
Rot. Bonds5

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

N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylfuran-2-carboxamide (PubChem CID 128971828) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylfuran-2-carboxamide
PubChem CID128971828
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylfuran-2-carboxamide
SMILESCc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)C(=O)c1ccco1
InChIInChI=1S/C16H20FN3O2S/c1-11-15(23-10-18-11)9-20-7-12(17)6-13(20)8-19(2)16(21)14-4-3-5-22-14/h3-5,10,12-13H,6-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyDMQOXNCEMFCCHN-STQMWFEESA-N
XLogP2.73
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.73
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]-N-methylfuran-2-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylfuran-2-carboxamide (CID 128971828) is N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylfuran-2-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylfuran-2-carboxamide is Cc1ncsc1CN1C[C@@H](F)C[C@H]1CN(C)C(=O)c1ccco1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylfuran-2-carboxamide?
The InChIKey is DMQOXNCEMFCCHN-STQMWFEESA-N. The full InChI is InChI=1S/C16H20FN3O2S/c1-11-15(23-10-18-11)9-20-7-12(17)6-13(20)8-19(2)16(21)14-4-3-5-22-14/h3-5,10,12-13H,6-9H2,1-2H3/t12-,13-/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]-N-methylfuran-2-carboxamide?
N-[[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylfuran-2-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 2.73, 5 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]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 128971828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).