N-[4-fluoro-5-[[(3S)-3-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C16H20FN5OS — CID 159535290

IUPACN-[4-fluoro-5-[[(3S)-3-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(F)c(CN2CC[C@@H](Cc3cc(C)ncn3)C2)s1
InChIInChI=1S/C16H20FN5OS/c1-10-5-13(19-9-18-10)6-12-3-4-22(7-12)8-14-15(17)21-16(24-14)20-11(2)23/h5,9,12H,3-4,6-8H2,1-2H3,(H,20,21,23)/t12-/m0/s1
InChIKeyMDMWHHVETWIBFC-LBPRGKRZSA-N
MW349.44 g/mol
LogP2.40
Rot. Bonds5

About N-[4-fluoro-5-[[(3S)-3-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[4-fluoro-5-[[(3S)-3-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 159535290) has the molecular formula C16H20FN5OS and a molecular weight of 349.44 g/mol. Its IUPAC name is N-[4-fluoro-5-[[(3S)-3-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[[(3S)-3-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID159535290
Molecular FormulaC16H20FN5OS
Molecular Weight349.44 g/mol
Exact Mass349.14
IUPAC NameN-[4-fluoro-5-[[(3S)-3-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(F)c(CN2CC[C@@H](Cc3cc(C)ncn3)C2)s1
InChIInChI=1S/C16H20FN5OS/c1-10-5-13(19-9-18-10)6-12-3-4-22(7-12)8-14-15(17)21-16(24-14)20-11(2)23/h5,9,12H,3-4,6-8H2,1-2H3,(H,20,21,23)/t12-/m0/s1
InChIKeyMDMWHHVETWIBFC-LBPRGKRZSA-N
XLogP2.40
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[[(3S)-3-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-fluoro-5-[[(3S)-3-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 159535290) is N-[4-fluoro-5-[[(3S)-3-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-fluoro-5-[[(3S)-3-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-fluoro-5-[[(3S)-3-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(F)c(CN2CC[C@@H](Cc3cc(C)ncn3)C2)s1.
What is the InChIKey of N-[4-fluoro-5-[[(3S)-3-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is MDMWHHVETWIBFC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20FN5OS/c1-10-5-13(19-9-18-10)6-12-3-4-22(7-12)8-14-15(17)21-16(24-14)20-11(2)23/h5,9,12H,3-4,6-8H2,1-2H3,(H,20,21,23)/t12-/m0/s1.
What are the key properties of N-[4-fluoro-5-[[(3S)-3-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-fluoro-5-[[(3S)-3-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 349.44 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[[(3S)-3-[(6-methylpyrimidin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 159535290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).