1-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]ethanone

C18H21F2N3O2S2 — CID 148982898

IUPAC1-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]ethanone
SMILESCc1nc(CO)sc1-c1csc(CC(=O)C2CC(N3CCC(F)(F)C3)C2)n1
InChIInChI=1S/C18H21F2N3O2S2/c1-10-17(27-16(7-24)21-10)13-8-26-15(22-13)6-14(25)11-4-12(5-11)23-3-2-18(19,20)9-23/h8,11-12,24H,2-7,9H2,1H3
InChIKeyPWBVIXLSLZOPAZ-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.30
Rot. Bonds6

About 1-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]ethanone

1-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]ethanone (PubChem CID 148982898) has the molecular formula C18H21F2N3O2S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]ethanone
PubChem CID148982898
Molecular FormulaC18H21F2N3O2S2
Molecular Weight413.52 g/mol
Exact Mass413.10
IUPAC Name1-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]ethanone
SMILESCc1nc(CO)sc1-c1csc(CC(=O)C2CC(N3CCC(F)(F)C3)C2)n1
InChIInChI=1S/C18H21F2N3O2S2/c1-10-17(27-16(7-24)21-10)13-8-26-15(22-13)6-14(25)11-4-12(5-11)23-3-2-18(19,20)9-23/h8,11-12,24H,2-7,9H2,1H3
InChIKeyPWBVIXLSLZOPAZ-UHFFFAOYSA-N
XLogP3.30
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]ethanone?
The IUPAC name of 1-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]ethanone (CID 148982898) is 1-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]ethanone is Cc1nc(CO)sc1-c1csc(CC(=O)C2CC(N3CCC(F)(F)C3)C2)n1.
What is the InChIKey of 1-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]ethanone?
The InChIKey is PWBVIXLSLZOPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2S2/c1-10-17(27-16(7-24)21-10)13-8-26-15(22-13)6-14(25)11-4-12(5-11)23-3-2-18(19,20)9-23/h8,11-12,24H,2-7,9H2,1H3.
What are the key properties of 1-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]ethanone?
1-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]ethanone has a molecular weight of 413.52 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-2-[4-[2-(hydroxymethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 148982898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).