1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

C29H29N3O4S — CID 44817158

IUPAC1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(COc3ccccc3-c3csc(N4CCC(C(=O)O)CC4)n3)c(C)c2)cn1
InChIInChI=1S/C29H29N3O4S/c1-19-15-21(22-9-10-27(35-2)30-16-22)7-8-23(19)17-36-26-6-4-3-5-24(26)25-18-37-29(31-25)32-13-11-20(12-14-32)28(33)34/h3-10,15-16,18,20H,11-14,17H2,1-2H3,(H,33,34)
InChIKeyOEPNTGHPCPQQII-UHFFFAOYSA-N
MW515.64 g/mol
LogP6.07
Rot. Bonds8

About 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 44817158) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID44817158
Molecular FormulaC29H29N3O4S
Molecular Weight515.64 g/mol
Exact Mass515.19
IUPAC Name1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(COc3ccccc3-c3csc(N4CCC(C(=O)O)CC4)n3)c(C)c2)cn1
InChIInChI=1S/C29H29N3O4S/c1-19-15-21(22-9-10-27(35-2)30-16-22)7-8-23(19)17-36-26-6-4-3-5-24(26)25-18-37-29(31-25)32-13-11-20(12-14-32)28(33)34/h3-10,15-16,18,20H,11-14,17H2,1-2H3,(H,33,34)
InChIKeyOEPNTGHPCPQQII-UHFFFAOYSA-N
XLogP6.07
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (CID 44817158) is 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is COc1ccc(-c2ccc(COc3ccccc3-c3csc(N4CCC(C(=O)O)CC4)n3)c(C)c2)cn1.
What is the InChIKey of 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is OEPNTGHPCPQQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-19-15-21(22-9-10-27(35-2)30-16-22)7-8-23(19)17-36-26-6-4-3-5-24(26)25-18-37-29(31-25)32-13-11-20(12-14-32)28(33)34/h3-10,15-16,18,20H,11-14,17H2,1-2H3,(H,33,34).
What are the key properties of 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 515.64 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-(6-methoxy-3-pyridinyl)-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44817158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).