4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide

C14H19F2N3O3S — CID 121303200

IUPAC4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
SMILESC[C@H]1CC(F)(F)CN1C(=O)c1csc(C(=O)NCC(C)(C)O)n1
InChIInChI=1S/C14H19F2N3O3S/c1-8-4-14(15,16)7-19(8)12(21)9-5-23-11(18-9)10(20)17-6-13(2,3)22/h5,8,22H,4,6-7H2,1-3H3,(H,17,20)/t8-/m0/s1
InChIKeyYRMJADBKIMVLIW-QMMMGPOBSA-N
MW347.39 g/mol
LogP1.51
Rot. Bonds4

About 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide

4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide (PubChem CID 121303200) has the molecular formula C14H19F2N3O3S and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
PubChem CID121303200
Molecular FormulaC14H19F2N3O3S
Molecular Weight347.39 g/mol
Exact Mass347.11
IUPAC Name4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
SMILESC[C@H]1CC(F)(F)CN1C(=O)c1csc(C(=O)NCC(C)(C)O)n1
InChIInChI=1S/C14H19F2N3O3S/c1-8-4-14(15,16)7-19(8)12(21)9-5-23-11(18-9)10(20)17-6-13(2,3)22/h5,8,22H,4,6-7H2,1-3H3,(H,17,20)/t8-/m0/s1
InChIKeyYRMJADBKIMVLIW-QMMMGPOBSA-N
XLogP1.51
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide (CID 121303200) is 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide is C[C@H]1CC(F)(F)CN1C(=O)c1csc(C(=O)NCC(C)(C)O)n1.
What is the InChIKey of 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?
The InChIKey is YRMJADBKIMVLIW-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H19F2N3O3S/c1-8-4-14(15,16)7-19(8)12(21)9-5-23-11(18-9)10(20)17-6-13(2,3)22/h5,8,22H,4,6-7H2,1-3H3,(H,17,20)/t8-/m0/s1.
What are the key properties of 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?
4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 121303200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).