N-[(3,3-difluorocyclobutyl)methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole-5-carboxamide

C13H18F2N2O2S — CID 164633307

IUPACN-[(3,3-difluorocyclobutyl)methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole-5-carboxamide
SMILESCCO[C@@H](C)c1ncc(C(=O)NCC2CC(F)(F)C2)s1
InChIInChI=1S/C13H18F2N2O2S/c1-3-19-8(2)12-17-7-10(20-12)11(18)16-6-9-4-13(14,15)5-9/h7-9H,3-6H2,1-2H3,(H,16,18)/t8-/m0/s1
InChIKeyBKFNLWOMWZVTGN-QMMMGPOBSA-N
MW304.36 g/mol
LogP3.02
Rot. Bonds6

About N-[(3,3-difluorocyclobutyl)methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole-5-carboxamide

N-[(3,3-difluorocyclobutyl)methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole-5-carboxamide (PubChem CID 164633307) has the molecular formula C13H18F2N2O2S and a molecular weight of 304.36 g/mol. Its IUPAC name is N-[(3,3-difluorocyclobutyl)methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,3-difluorocyclobutyl)methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole-5-carboxamide
PubChem CID164633307
Molecular FormulaC13H18F2N2O2S
Molecular Weight304.36 g/mol
Exact Mass304.11
IUPAC NameN-[(3,3-difluorocyclobutyl)methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole-5-carboxamide
SMILESCCO[C@@H](C)c1ncc(C(=O)NCC2CC(F)(F)C2)s1
InChIInChI=1S/C13H18F2N2O2S/c1-3-19-8(2)12-17-7-10(20-12)11(18)16-6-9-4-13(14,15)5-9/h7-9H,3-6H2,1-2H3,(H,16,18)/t8-/m0/s1
InChIKeyBKFNLWOMWZVTGN-QMMMGPOBSA-N
XLogP3.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluorocyclobutyl)methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3,3-difluorocyclobutyl)methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole-5-carboxamide (CID 164633307) is N-[(3,3-difluorocyclobutyl)methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3,3-difluorocyclobutyl)methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3,3-difluorocyclobutyl)methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole-5-carboxamide is CCO[C@@H](C)c1ncc(C(=O)NCC2CC(F)(F)C2)s1.
What is the InChIKey of N-[(3,3-difluorocyclobutyl)methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is BKFNLWOMWZVTGN-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18F2N2O2S/c1-3-19-8(2)12-17-7-10(20-12)11(18)16-6-9-4-13(14,15)5-9/h7-9H,3-6H2,1-2H3,(H,16,18)/t8-/m0/s1.
What are the key properties of N-[(3,3-difluorocyclobutyl)methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole-5-carboxamide?
N-[(3,3-difluorocyclobutyl)methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 304.36 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluorocyclobutyl)methyl]-2-[(1S)-1-ethoxyethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164633307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).