N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide

C15H20FN3O2S — CID 128991190

IUPACN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide
SMILESO=C(NC[C@@H]1C[C@H](F)CN1Cc1nccs1)C1=COCCC1
InChIInChI=1S/C15H20FN3O2S/c16-12-6-13(19(8-12)9-14-17-3-5-22-14)7-18-15(20)11-2-1-4-21-10-11/h3,5,10,12-13H,1-2,4,6-9H2,(H,18,20)/t12-,13-/m0/s1
InChIKeyXYQZZXHTFOZGMQ-STQMWFEESA-N
MW325.41 g/mol
LogP1.87
Rot. Bonds5

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

N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide (PubChem CID 128991190) has the molecular formula C15H20FN3O2S and a molecular weight of 325.41 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide
PubChem CID128991190
Molecular FormulaC15H20FN3O2S
Molecular Weight325.41 g/mol
Exact Mass325.13
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide
SMILESO=C(NC[C@@H]1C[C@H](F)CN1Cc1nccs1)C1=COCCC1
InChIInChI=1S/C15H20FN3O2S/c16-12-6-13(19(8-12)9-14-17-3-5-22-14)7-18-15(20)11-2-1-4-21-10-11/h3,5,10,12-13H,1-2,4,6-9H2,(H,18,20)/t12-,13-/m0/s1
InChIKeyXYQZZXHTFOZGMQ-STQMWFEESA-N
XLogP1.87
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.87
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]-3,4-dihydro-2H-pyran-5-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide (CID 128991190) is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide is O=C(NC[C@@H]1C[C@H](F)CN1Cc1nccs1)C1=COCCC1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide?
The InChIKey is XYQZZXHTFOZGMQ-STQMWFEESA-N. The full InChI is InChI=1S/C15H20FN3O2S/c16-12-6-13(19(8-12)9-14-17-3-5-22-14)7-18-15(20)11-2-1-4-21-10-11/h3,5,10,12-13H,1-2,4,6-9H2,(H,18,20)/t12-,13-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide?
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide has a molecular weight of 325.41 g/mol, XLogP of 1.87, 5 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]-3,4-dihydro-2H-pyran-5-carboxamide is sourced from PubChem (CID 128991190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).