N-[5-[[(2R,4R)-4-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide

C18H23FN4O2S — CID 149090854

IUPACN-[5-[[(2R,4R)-4-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(F)c(CN2C[C@H](Oc3cc(C)nc(C)c3)C[C@H]2C)s1
InChIInChI=1S/C18H23FN4O2S/c1-10-5-14(6-11(2)20-10)25-15-7-12(3)23(8-15)9-16-17(19)22-18(26-16)21-13(4)24/h5-6,12,15H,7-9H2,1-4H3,(H,21,22,24)/t12-,15-/m1/s1
InChIKeyQSINNKINMSRDIJ-IUODEOHRSA-N
MW378.47 g/mol
LogP3.29
Rot. Bonds5

About N-[5-[[(2R,4R)-4-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide

N-[5-[[(2R,4R)-4-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide (PubChem CID 149090854) has the molecular formula C18H23FN4O2S and a molecular weight of 378.47 g/mol. Its IUPAC name is N-[5-[[(2R,4R)-4-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(2R,4R)-4-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide
PubChem CID149090854
Molecular FormulaC18H23FN4O2S
Molecular Weight378.47 g/mol
Exact Mass378.15
IUPAC NameN-[5-[[(2R,4R)-4-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(F)c(CN2C[C@H](Oc3cc(C)nc(C)c3)C[C@H]2C)s1
InChIInChI=1S/C18H23FN4O2S/c1-10-5-14(6-11(2)20-10)25-15-7-12(3)23(8-15)9-16-17(19)22-18(26-16)21-13(4)24/h5-6,12,15H,7-9H2,1-4H3,(H,21,22,24)/t12-,15-/m1/s1
InChIKeyQSINNKINMSRDIJ-IUODEOHRSA-N
XLogP3.29
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2R,4R)-4-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(2R,4R)-4-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide (CID 149090854) is N-[5-[[(2R,4R)-4-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(2R,4R)-4-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(2R,4R)-4-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(F)c(CN2C[C@H](Oc3cc(C)nc(C)c3)C[C@H]2C)s1.
What is the InChIKey of N-[5-[[(2R,4R)-4-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide?
The InChIKey is QSINNKINMSRDIJ-IUODEOHRSA-N. The full InChI is InChI=1S/C18H23FN4O2S/c1-10-5-14(6-11(2)20-10)25-15-7-12(3)23(8-15)9-16-17(19)22-18(26-16)21-13(4)24/h5-6,12,15H,7-9H2,1-4H3,(H,21,22,24)/t12-,15-/m1/s1.
What are the key properties of N-[5-[[(2R,4R)-4-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide?
N-[5-[[(2R,4R)-4-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide has a molecular weight of 378.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2R,4R)-4-[(2,6-dimethyl-4-pyridinyl)oxy]-2-methylpyrrolidin-1-yl]methyl]-4-fluoro-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 149090854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).