3-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-5-(1,3-thiazol-2-yl)piperidine-4-carboxamide

C20H22N6OS — CID 67244393

IUPAC3-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-5-(1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCc1ccnc(Nc2cccc(C3CNCC(c4nccs4)C3C(N)=O)c2)n1
InChIInChI=1S/C20H22N6OS/c1-12-5-6-24-20(25-12)26-14-4-2-3-13(9-14)15-10-22-11-16(17(15)18(21)27)19-23-7-8-28-19/h2-9,15-17,22H,10-11H2,1H3,(H2,21,27)(H,24,25,26)
InChIKeyABXSIUQYMMJMKW-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.56
Rot. Bonds5

About 3-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-5-(1,3-thiazol-2-yl)piperidine-4-carboxamide

3-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-5-(1,3-thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 67244393) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-5-(1,3-thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name3-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-5-(1,3-thiazol-2-yl)piperidine-4-carboxamide
PubChem CID67244393
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name3-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-5-(1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCc1ccnc(Nc2cccc(C3CNCC(c4nccs4)C3C(N)=O)c2)n1
InChIInChI=1S/C20H22N6OS/c1-12-5-6-24-20(25-12)26-14-4-2-3-13(9-14)15-10-22-11-16(17(15)18(21)27)19-23-7-8-28-19/h2-9,15-17,22H,10-11H2,1H3,(H2,21,27)(H,24,25,26)
InChIKeyABXSIUQYMMJMKW-UHFFFAOYSA-N
XLogP2.56
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-5-(1,3-thiazol-2-yl)piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-5-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 3-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-5-(1,3-thiazol-2-yl)piperidine-4-carboxamide (CID 67244393) is 3-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-5-(1,3-thiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 3-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-5-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 3-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-5-(1,3-thiazol-2-yl)piperidine-4-carboxamide is Cc1ccnc(Nc2cccc(C3CNCC(c4nccs4)C3C(N)=O)c2)n1.
What is the InChIKey of 3-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-5-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is ABXSIUQYMMJMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-12-5-6-24-20(25-12)26-14-4-2-3-13(9-14)15-10-22-11-16(17(15)18(21)27)19-23-7-8-28-19/h2-9,15-17,22H,10-11H2,1H3,(H2,21,27)(H,24,25,26).
What are the key properties of 3-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-5-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
3-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-5-(1,3-thiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-5-(1,3-thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 67244393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).