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

C23H21N5O4S — CID 150206408

IUPAC1-[5-[[5-cyano-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2nc(NC(=O)c3ccc(N4CCC(C(=O)O)CC4)nc3)sc2C#N)cc1
InChIInChI=1S/C23H21N5O4S/c1-32-17-5-2-14(3-6-17)20-18(12-24)33-23(26-20)27-21(29)16-4-7-19(25-13-16)28-10-8-15(9-11-28)22(30)31/h2-7,13,15H,8-11H2,1H3,(H,30,31)(H,26,27,29)
InChIKeyFQORDICOQMCGCN-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.64
Rot. Bonds6

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

1-[5-[[5-cyano-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 150206408) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 1-[5-[[5-cyano-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[5-cyano-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID150206408
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name1-[5-[[5-cyano-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2nc(NC(=O)c3ccc(N4CCC(C(=O)O)CC4)nc3)sc2C#N)cc1
InChIInChI=1S/C23H21N5O4S/c1-32-17-5-2-14(3-6-17)20-18(12-24)33-23(26-20)27-21(29)16-4-7-19(25-13-16)28-10-8-15(9-11-28)22(30)31/h2-7,13,15H,8-11H2,1H3,(H,30,31)(H,26,27,29)
InChIKeyFQORDICOQMCGCN-UHFFFAOYSA-N
XLogP3.64
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-cyano-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[5-cyano-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 150206408) is 1-[5-[[5-cyano-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[5-cyano-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[5-cyano-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is COc1ccc(-c2nc(NC(=O)c3ccc(N4CCC(C(=O)O)CC4)nc3)sc2C#N)cc1.
What is the InChIKey of 1-[5-[[5-cyano-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is FQORDICOQMCGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-32-17-5-2-14(3-6-17)20-18(12-24)33-23(26-20)27-21(29)16-4-7-19(25-13-16)28-10-8-15(9-11-28)22(30)31/h2-7,13,15H,8-11H2,1H3,(H,30,31)(H,26,27,29).
What are the key properties of 1-[5-[[5-cyano-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[5-[[5-cyano-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 463.52 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-cyano-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 150206408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).