N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenoxy)methyl]-1,3-thiazole-4-carboxamide

C19H15F2N5O3S — CID 155754761

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESN#Cc1ccc(OCc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIInChI=1S/C19H15F2N5O3S/c20-19(21)5-13(7-23)26(11-19)17(27)8-24-18(28)15-10-30-16(25-15)9-29-14-3-1-12(6-22)2-4-14/h1-4,10,13H,5,8-9,11H2,(H,24,28)/t13-/m0/s1
InChIKeyJVPUEBYYUCOOCE-ZDUSSCGKSA-N
MW431.42 g/mol
LogP2.08
Rot. Bonds6

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenoxy)methyl]-1,3-thiazole-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 155754761) has the molecular formula C19H15F2N5O3S and a molecular weight of 431.42 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenoxy)methyl]-1,3-thiazole-4-carboxamide
PubChem CID155754761
Molecular FormulaC19H15F2N5O3S
Molecular Weight431.42 g/mol
Exact Mass431.09
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenoxy)methyl]-1,3-thiazole-4-carboxamide
SMILESN#Cc1ccc(OCc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIInChI=1S/C19H15F2N5O3S/c20-19(21)5-13(7-23)26(11-19)17(27)8-24-18(28)15-10-30-16(25-15)9-29-14-3-1-12(6-22)2-4-14/h1-4,10,13H,5,8-9,11H2,(H,24,28)/t13-/m0/s1
InChIKeyJVPUEBYYUCOOCE-ZDUSSCGKSA-N
XLogP2.08
TPSA119.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenoxy)methyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(3,4-dichlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 155754702
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155755003
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 155755073
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 155755083
N-(1,1-dioxo-1lambda6-thiolan-3-yl)-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 17441991
[2-(4-Methoxybenzyl)-1,3-thiazol-4-yl](morpholino)methanone
CID 1472612
N-[(3s)-1,1-Dioxidotetrahydrothiophen-3-Yl]-2-[(4-Methylphenoxy)methyl]-1,3-Thiazole-4-Carboxamide
CID 40803889
N-cyclopropyl-2-[(3-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 24712420
[2-[(2-Fluorophenoxy)methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 24712457
[2-[(3-Fluorophenoxy)methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
CID 24712460
N-ethyl-2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 24712465
N-cyclopropyl-2-[(2,4-difluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 24712620

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 155754761) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenoxy)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenoxy)methyl]-1,3-thiazole-4-carboxamide is N#Cc1ccc(OCc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenoxy)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JVPUEBYYUCOOCE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H15F2N5O3S/c20-19(21)5-13(7-23)26(11-19)17(27)8-24-18(28)15-10-30-16(25-15)9-29-14-3-1-12(6-22)2-4-14/h1-4,10,13H,5,8-9,11H2,(H,24,28)/t13-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenoxy)methyl]-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 431.42 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).