4-[2-[4-(difluoromethoxy)phenoxy]ethyl]-2-(1,3-thiazol-5-ylmethyl)piperidine-1-carboxylic acid

C19H22F2N2O4S — CID 67380566

IUPAC4-[2-[4-(difluoromethoxy)phenoxy]ethyl]-2-(1,3-thiazol-5-ylmethyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CCOc2ccc(OC(F)F)cc2)CC1Cc1cncs1
InChIInChI=1S/C19H22F2N2O4S/c20-18(21)27-16-3-1-15(2-4-16)26-8-6-13-5-7-23(19(24)25)14(9-13)10-17-11-22-12-28-17/h1-4,11-14,18H,5-10H2,(H,24,25)
InChIKeyDVCPCUFSPCBZIA-UHFFFAOYSA-N
MW412.46 g/mol
LogP4.51
Rot. Bonds8

About 4-[2-[4-(difluoromethoxy)phenoxy]ethyl]-2-(1,3-thiazol-5-ylmethyl)piperidine-1-carboxylic acid

4-[2-[4-(difluoromethoxy)phenoxy]ethyl]-2-(1,3-thiazol-5-ylmethyl)piperidine-1-carboxylic acid (PubChem CID 67380566) has the molecular formula C19H22F2N2O4S and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-[2-[4-(difluoromethoxy)phenoxy]ethyl]-2-(1,3-thiazol-5-ylmethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-(difluoromethoxy)phenoxy]ethyl]-2-(1,3-thiazol-5-ylmethyl)piperidine-1-carboxylic acid
PubChem CID67380566
Molecular FormulaC19H22F2N2O4S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Name4-[2-[4-(difluoromethoxy)phenoxy]ethyl]-2-(1,3-thiazol-5-ylmethyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CCOc2ccc(OC(F)F)cc2)CC1Cc1cncs1
InChIInChI=1S/C19H22F2N2O4S/c20-18(21)27-16-3-1-15(2-4-16)26-8-6-13-5-7-23(19(24)25)14(9-13)10-17-11-22-12-28-17/h1-4,11-14,18H,5-10H2,(H,24,25)
InChIKeyDVCPCUFSPCBZIA-UHFFFAOYSA-N
XLogP4.51
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(difluoromethoxy)phenoxy]ethyl]-2-(1,3-thiazol-5-ylmethyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[4-(difluoromethoxy)phenoxy]ethyl]-2-(1,3-thiazol-5-ylmethyl)piperidine-1-carboxylic acid (CID 67380566) is 4-[2-[4-(difluoromethoxy)phenoxy]ethyl]-2-(1,3-thiazol-5-ylmethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[4-(difluoromethoxy)phenoxy]ethyl]-2-(1,3-thiazol-5-ylmethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[4-(difluoromethoxy)phenoxy]ethyl]-2-(1,3-thiazol-5-ylmethyl)piperidine-1-carboxylic acid is O=C(O)N1CCC(CCOc2ccc(OC(F)F)cc2)CC1Cc1cncs1.
What is the InChIKey of 4-[2-[4-(difluoromethoxy)phenoxy]ethyl]-2-(1,3-thiazol-5-ylmethyl)piperidine-1-carboxylic acid?
The InChIKey is DVCPCUFSPCBZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O4S/c20-18(21)27-16-3-1-15(2-4-16)26-8-6-13-5-7-23(19(24)25)14(9-13)10-17-11-22-12-28-17/h1-4,11-14,18H,5-10H2,(H,24,25).
What are the key properties of 4-[2-[4-(difluoromethoxy)phenoxy]ethyl]-2-(1,3-thiazol-5-ylmethyl)piperidine-1-carboxylic acid?
4-[2-[4-(difluoromethoxy)phenoxy]ethyl]-2-(1,3-thiazol-5-ylmethyl)piperidine-1-carboxylic acid has a molecular weight of 412.46 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(difluoromethoxy)phenoxy]ethyl]-2-(1,3-thiazol-5-ylmethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67380566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).