2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone

C14H21F2N3OS — CID 136558829

IUPAC2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)Cc2csc(NCC(F)F)n2)C1C
InChIInChI=1S/C14H21F2N3OS/c1-9-4-3-5-19(10(9)2)13(20)6-11-8-21-14(18-11)17-7-12(15)16/h8-10,12H,3-7H2,1-2H3,(H,17,18)
InChIKeyYOCFFFDRAHNORF-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.01
Rot. Bonds5

About 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone

2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone (PubChem CID 136558829) has the molecular formula C14H21F2N3OS and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone
PubChem CID136558829
Molecular FormulaC14H21F2N3OS
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)Cc2csc(NCC(F)F)n2)C1C
InChIInChI=1S/C14H21F2N3OS/c1-9-4-3-5-19(10(9)2)13(20)6-11-8-21-14(18-11)17-7-12(15)16/h8-10,12H,3-7H2,1-2H3,(H,17,18)
InChIKeyYOCFFFDRAHNORF-UHFFFAOYSA-N
XLogP3.01
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-1-[2-[2-(2,2-dimethylpropanoylamino)-1,3-thiazol-4-yl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116412
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone
CID 62124682
1-[2-[2-(3-methylbutanoylamino)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 23968193
2-methyl-N-[4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
CID 119489393
N-cyclopropyl-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 47164618
2-[2-(aminomethyl)phenyl]-1-(2,3-dimethylpiperidin-1-yl)ethanone
CID 81322765
1-(4-chlorophenyl)-3-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]urea
CID 44922318
1-(4-fluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]urea
CID 44922369
2,2-dimethyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]propanamide
CID 41227592
2-[2-(1-amino-2-methylpropyl)-1,3-thiazol-4-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 82547847
2-(2-ethyl-1,3-thiazol-4-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95331190
tert-butyl N-[4-[2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]carbamate;ethane
CID 142514731

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone (CID 136558829) is 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone is CC1CCCN(C(=O)Cc2csc(NCC(F)F)n2)C1C.
What is the InChIKey of 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone?
The InChIKey is YOCFFFDRAHNORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3OS/c1-9-4-3-5-19(10(9)2)13(20)6-11-8-21-14(18-11)17-7-12(15)16/h8-10,12H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone?
2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone has a molecular weight of 317.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethylamino)-1,3-thiazol-4-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 136558829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).