N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide

C15H18FN5OS — CID 128995271

IUPACN-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1ncccn1)C(=O)c1cscn1
InChIInChI=1S/C15H18FN5OS/c1-20(15(22)13-9-23-10-19-13)7-12-5-11(16)6-21(12)8-14-17-3-2-4-18-14/h2-4,9-12H,5-8H2,1H3/t11-,12-/m0/s1
InChIKeyUDAMDZOQBBWWCI-RYUDHWBXSA-N
MW335.41 g/mol
LogP1.62
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide

N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 128995271) has the molecular formula C15H18FN5OS and a molecular weight of 335.41 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID128995271
Molecular FormulaC15H18FN5OS
Molecular Weight335.41 g/mol
Exact Mass335.12
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1ncccn1)C(=O)c1cscn1
InChIInChI=1S/C15H18FN5OS/c1-20(15(22)13-9-23-10-19-13)7-12-5-11(16)6-21(12)8-14-17-3-2-4-18-14/h2-4,9-12H,5-8H2,1H3/t11-,12-/m0/s1
InChIKeyUDAMDZOQBBWWCI-RYUDHWBXSA-N
XLogP1.62
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 128995271) is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide is CN(C[C@@H]1C[C@H](F)CN1Cc1ncccn1)C(=O)c1cscn1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is UDAMDZOQBBWWCI-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H18FN5OS/c1-20(15(22)13-9-23-10-19-13)7-12-5-11(16)6-21(12)8-14-17-3-2-4-18-14/h2-4,9-12H,5-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide?
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 128995271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).