2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-4-carboxamide

C21H24N6OS — CID 58974720

IUPAC2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(N4CCCCC4)s3)n2)c1
InChIInChI=1S/C21H24N6OS/c1-13-10-14(2)12-15(11-13)24-21-23-7-6-16(25-21)19-26-17(18(22)28)20(29-19)27-8-4-3-5-9-27/h6-7,10-12H,3-5,8-9H2,1-2H3,(H2,22,28)(H,23,24,25)
InChIKeyBVACMJWFEJCSOA-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.05
Rot. Bonds5

About 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-4-carboxamide

2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-4-carboxamide (PubChem CID 58974720) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-4-carboxamide
PubChem CID58974720
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(N4CCCCC4)s3)n2)c1
InChIInChI=1S/C21H24N6OS/c1-13-10-14(2)12-15(11-13)24-21-23-7-6-16(25-21)19-26-17(18(22)28)20(29-19)27-8-4-3-5-9-27/h6-7,10-12H,3-5,8-9H2,1-2H3,(H2,22,28)(H,23,24,25)
InChIKeyBVACMJWFEJCSOA-UHFFFAOYSA-N
XLogP4.05
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-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 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-4-carboxamide (CID 58974720) is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-4-carboxamide is Cc1cc(C)cc(Nc2nccc(-c3nc(C(N)=O)c(N4CCCCC4)s3)n2)c1.
What is the InChIKey of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-4-carboxamide?
The InChIKey is BVACMJWFEJCSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-13-10-14(2)12-15(11-13)24-21-23-7-6-16(25-21)19-26-17(18(22)28)20(29-19)27-8-4-3-5-9-27/h6-7,10-12H,3-5,8-9H2,1-2H3,(H2,22,28)(H,23,24,25).
What are the key properties of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-4-carboxamide?
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-4-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-piperidin-1-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58974720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).