2-[1-[(2,2-difluorocyclopentyl)methylsulfonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid

C15H20F2N2O4S2 — CID 166305747

IUPAC2-[1-[(2,2-difluorocyclopentyl)methylsulfonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C2CCCN(S(=O)(=O)CC3CCCC3(F)F)C2)s1
InChIInChI=1S/C15H20F2N2O4S2/c16-15(17)5-1-4-11(15)9-25(22,23)19-6-2-3-10(8-19)13-18-7-12(24-13)14(20)21/h7,10-11H,1-6,8-9H2,(H,20,21)
InChIKeyDNPVKLUVWYHXFN-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.79
Rot. Bonds5

About 2-[1-[(2,2-difluorocyclopentyl)methylsulfonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid

2-[1-[(2,2-difluorocyclopentyl)methylsulfonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 166305747) has the molecular formula C15H20F2N2O4S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[1-[(2,2-difluorocyclopentyl)methylsulfonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(2,2-difluorocyclopentyl)methylsulfonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID166305747
Molecular FormulaC15H20F2N2O4S2
Molecular Weight394.47 g/mol
Exact Mass394.08
IUPAC Name2-[1-[(2,2-difluorocyclopentyl)methylsulfonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C2CCCN(S(=O)(=O)CC3CCCC3(F)F)C2)s1
InChIInChI=1S/C15H20F2N2O4S2/c16-15(17)5-1-4-11(15)9-25(22,23)19-6-2-3-10(8-19)13-18-7-12(24-13)14(20)21/h7,10-11H,1-6,8-9H2,(H,20,21)
InChIKeyDNPVKLUVWYHXFN-UHFFFAOYSA-N
XLogP2.79
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(2,2-difluorocyclopentyl)methylsulfonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

2-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)thiazole-5-carboxylic acid
CID 92133803
2-(Thian-3-yl)-1,3-thiazole-5-carboxylic acid
CID 115037369
2-(1,1-Dioxothian-3-yl)-1,3-thiazole-5-carboxylic acid
CID 115048826
2-[(1,1-Dioxothiolan-3-yl)methyl]-1,3-thiazole-5-carboxylic acid
CID 115090145
2-[(1,1-Dioxothian-4-yl)methyl]-1,3-thiazole-5-carboxylic acid
CID 115090305
2-(Thian-4-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 115090306
2-(1,1-Dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 115090585
2-(1,1-Dioxothian-2-yl)-1,3-thiazole-5-carboxylic acid
CID 115090729
2-[(1,1-Dioxothiolan-2-yl)methyl]-1,3-thiazole-5-carboxylic acid
CID 115090878
2-[(1,1-Dioxothian-2-yl)methyl]-1,3-thiazole-5-carboxylic acid
CID 115091029
2-[(1,1-Dioxothian-3-yl)methyl]-1,3-thiazole-5-carboxylic acid
CID 115091190
2-(Thian-3-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 115091191

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,2-difluorocyclopentyl)methylsulfonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-[(2,2-difluorocyclopentyl)methylsulfonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid (CID 166305747) is 2-[1-[(2,2-difluorocyclopentyl)methylsulfonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-[(2,2-difluorocyclopentyl)methylsulfonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-[(2,2-difluorocyclopentyl)methylsulfonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(C2CCCN(S(=O)(=O)CC3CCCC3(F)F)C2)s1.
What is the InChIKey of 2-[1-[(2,2-difluorocyclopentyl)methylsulfonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is DNPVKLUVWYHXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O4S2/c16-15(17)5-1-4-11(15)9-25(22,23)19-6-2-3-10(8-19)13-18-7-12(24-13)14(20)21/h7,10-11H,1-6,8-9H2,(H,20,21).
What are the key properties of 2-[1-[(2,2-difluorocyclopentyl)methylsulfonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid?
2-[1-[(2,2-difluorocyclopentyl)methylsulfonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 394.47 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,2-difluorocyclopentyl)methylsulfonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 166305747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).