1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

C30H28N4O3S — CID 44815941

IUPAC1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(-c3ccc(C#N)cn3)cc2C)c(-c2csc(N3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C30H28N4O3S/c1-19-3-8-28(25(13-19)27-18-38-30(33-27)34-11-9-22(10-12-34)29(35)36)37-17-24-6-5-23(14-20(24)2)26-7-4-21(15-31)16-32-26/h3-8,13-14,16,18,22H,9-12,17H2,1-2H3,(H,35,36)
InChIKeyBRYOJSGIIPSRSP-UHFFFAOYSA-N
MW524.65 g/mol
LogP6.24
Rot. Bonds7

About 1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 44815941) has the molecular formula C30H28N4O3S and a molecular weight of 524.65 g/mol. Its IUPAC name is 1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID44815941
Molecular FormulaC30H28N4O3S
Molecular Weight524.65 g/mol
Exact Mass524.19
IUPAC Name1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(-c3ccc(C#N)cn3)cc2C)c(-c2csc(N3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C30H28N4O3S/c1-19-3-8-28(25(13-19)27-18-38-30(33-27)34-11-9-22(10-12-34)29(35)36)37-17-24-6-5-23(14-20(24)2)26-7-4-21(15-31)16-32-26/h3-8,13-14,16,18,22H,9-12,17H2,1-2H3,(H,35,36)
InChIKeyBRYOJSGIIPSRSP-UHFFFAOYSA-N
XLogP6.24
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 56.24
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-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (CID 44815941) is 1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is Cc1ccc(OCc2ccc(-c3ccc(C#N)cn3)cc2C)c(-c2csc(N3CCC(C(=O)O)CC3)n2)c1.
What is the InChIKey of 1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is BRYOJSGIIPSRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3S/c1-19-3-8-28(25(13-19)27-18-38-30(33-27)34-11-9-22(10-12-34)29(35)36)37-17-24-6-5-23(14-20(24)2)26-7-4-21(15-31)16-32-26/h3-8,13-14,16,18,22H,9-12,17H2,1-2H3,(H,35,36).
What are the key properties of 1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 524.65 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-(5-cyano-2-pyridinyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44815941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).