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

C16H22FN3O2S — CID 128973354

IUPACN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)C(=O)C1=COCCC1
InChIInChI=1S/C16H22FN3O2S/c1-19(16(21)12-3-2-5-22-11-12)9-14-7-13(17)8-20(14)10-15-18-4-6-23-15/h4,6,11,13-14H,2-3,5,7-10H2,1H3/t13-,14-/m0/s1
InChIKeyIRFGNDIQOKEIKE-KBPBESRZSA-N
MW339.44 g/mol
LogP2.21
Rot. Bonds5

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

N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide (PubChem CID 128973354) has the molecular formula C16H22FN3O2S and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-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]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide
PubChem CID128973354
Molecular FormulaC16H22FN3O2S
Molecular Weight339.44 g/mol
Exact Mass339.14
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)C(=O)C1=COCCC1
InChIInChI=1S/C16H22FN3O2S/c1-19(16(21)12-3-2-5-22-11-12)9-14-7-13(17)8-20(14)10-15-18-4-6-23-15/h4,6,11,13-14H,2-3,5,7-10H2,1H3/t13-,14-/m0/s1
InChIKeyIRFGNDIQOKEIKE-KBPBESRZSA-N
XLogP2.21
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.21
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]-N-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]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide (CID 128973354) is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-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]-N-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]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide is CN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)C(=O)C1=COCCC1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide?
The InChIKey is IRFGNDIQOKEIKE-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22FN3O2S/c1-19(16(21)12-3-2-5-22-11-12)9-14-7-13(17)8-20(14)10-15-18-4-6-23-15/h4,6,11,13-14H,2-3,5,7-10H2,1H3/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]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide?
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 2.21, 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-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide is sourced from PubChem (CID 128973354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).