N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide

C16H20FN5OS — CID 128974876

IUPACN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1cncnc1
InChIInChI=1S/C16H20FN5OS/c1-11-15(24-10-20-11)16(23)21(2)8-14-3-13(17)7-22(14)6-12-4-18-9-19-5-12/h4-5,9-10,13-14H,3,6-8H2,1-2H3/t13-,14-/m0/s1
InChIKeyVGXNYQALNYVMMR-KBPBESRZSA-N
MW349.44 g/mol
LogP1.93
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide

N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 128974876) has the molecular formula C16H20FN5OS and a molecular weight of 349.44 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID128974876
Molecular FormulaC16H20FN5OS
Molecular Weight349.44 g/mol
Exact Mass349.14
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1cncnc1
InChIInChI=1S/C16H20FN5OS/c1-11-15(24-10-20-11)16(23)21(2)8-14-3-13(17)7-22(14)6-12-4-18-9-19-5-12/h4-5,9-10,13-14H,3,6-8H2,1-2H3/t13-,14-/m0/s1
InChIKeyVGXNYQALNYVMMR-KBPBESRZSA-N
XLogP1.93
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.93
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-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide (CID 128974876) is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1cncnc1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is VGXNYQALNYVMMR-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20FN5OS/c1-11-15(24-10-20-11)16(23)21(2)8-14-3-13(17)7-22(14)6-12-4-18-9-19-5-12/h4-5,9-10,13-14H,3,6-8H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide?
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 1.93, 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-5-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 128974876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).