N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-2-carboxamide

C23H22N6OS — CID 122287569

IUPACN-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-2-carboxamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3nc4ccccc4s3)cc2)n1
InChIInChI=1S/C23H22N6OS/c1-15-14-20(29-12-4-5-13-29)28-23(24-15)26-17-10-8-16(9-11-17)25-21(30)22-27-18-6-2-3-7-19(18)31-22/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,25,30)(H,24,26,28)
InChIKeyREUFHNPKYSROEF-UHFFFAOYSA-N
MW430.54 g/mol
LogP4.99
Rot. Bonds5

About N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-2-carboxamide

N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 122287569) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-2-carboxamide
PubChem CID122287569
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC NameN-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-2-carboxamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3nc4ccccc4s3)cc2)n1
InChIInChI=1S/C23H22N6OS/c1-15-14-20(29-12-4-5-13-29)28-23(24-15)26-17-10-8-16(9-11-17)25-21(30)22-27-18-6-2-3-7-19(18)31-22/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,25,30)(H,24,26,28)
InChIKeyREUFHNPKYSROEF-UHFFFAOYSA-N
XLogP4.99
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]quinoline-2-carboxamide
CID 122287788
N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 122287567
2-(difluoromethylsulfanyl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 122287850
N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide
CID 44522249
3-iodo-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478435
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-methylsulfanylbenzamide
CID 122287881
4-fluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478347
5-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,2-oxazole-4-carboxamide
CID 122287856
4-(dimethylamino)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 122287578
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide
CID 122297707
2,5-dichloro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 121032327
5-bromo-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide
CID 27478387

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-2-carboxamide (CID 122287569) is N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-2-carboxamide is Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3nc4ccccc4s3)cc2)n1.
What is the InChIKey of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is REUFHNPKYSROEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS/c1-15-14-20(29-12-4-5-13-29)28-23(24-15)26-17-10-8-16(9-11-17)25-21(30)22-27-18-6-2-3-7-19(18)31-22/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,25,30)(H,24,26,28).
What are the key properties of N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-2-carboxamide?
N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 430.54 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 122287569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).