2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid

C15H19F4N3O4S — CID 156774420

IUPAC2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(C3CC(OC(F)F)C3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C15H19F4N3O4S/c16-13(17)25-7-9-6-21(8-3-10(4-8)26-14(18)19)1-2-22(9)15-20-5-11(27-15)12(23)24/h5,8-10,13-14H,1-4,6-7H2,(H,23,24)/t8?,9-,10?/m0/s1
InChIKeyKBPPFZQVCBGJOE-KYHHOPLUSA-N
MW413.39 g/mol
LogP2.34
Rot. Bonds8

About 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 156774420) has the molecular formula C15H19F4N3O4S and a molecular weight of 413.39 g/mol. Its IUPAC name is 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID156774420
Molecular FormulaC15H19F4N3O4S
Molecular Weight413.39 g/mol
Exact Mass413.10
IUPAC Name2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(C3CC(OC(F)F)C3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C15H19F4N3O4S/c16-13(17)25-7-9-6-21(8-3-10(4-8)26-14(18)19)1-2-22(9)15-20-5-11(27-15)12(23)24/h5,8-10,13-14H,1-4,6-7H2,(H,23,24)/t8?,9-,10?/m0/s1
InChIKeyKBPPFZQVCBGJOE-KYHHOPLUSA-N
XLogP2.34
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 156774420) is 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2CCN(C3CC(OC(F)F)C3)C[C@H]2COC(F)F)s1.
What is the InChIKey of 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is KBPPFZQVCBGJOE-KYHHOPLUSA-N. The full InChI is InChI=1S/C15H19F4N3O4S/c16-13(17)25-7-9-6-21(8-3-10(4-8)26-14(18)19)1-2-22(9)15-20-5-11(27-15)12(23)24/h5,8-10,13-14H,1-4,6-7H2,(H,23,24)/t8?,9-,10?/m0/s1.
What are the key properties of 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 413.39 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[3-(difluoromethoxy)cyclobutyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 156774420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).