N-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine

C28H33N5S — CID 108775617

IUPACN-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCc1ccc(Cc2c(C)nc(C)nc2Nc2nc3ccc(CN4CCC(C)CC4)cc3s2)cc1
InChIInChI=1S/C28H33N5S/c1-18-5-7-22(8-6-18)15-24-20(3)29-21(4)30-27(24)32-28-31-25-10-9-23(16-26(25)34-28)17-33-13-11-19(2)12-14-33/h5-10,16,19H,11-15,17H2,1-4H3,(H,29,30,31,32)
InChIKeyXSOKPZBRFQOIPD-UHFFFAOYSA-N
MW471.67 g/mol
LogP6.58
Rot. Bonds6

About N-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine

N-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 108775617) has the molecular formula C28H33N5S and a molecular weight of 471.67 g/mol. Its IUPAC name is N-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
PubChem CID108775617
Molecular FormulaC28H33N5S
Molecular Weight471.67 g/mol
Exact Mass471.25
IUPAC NameN-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCc1ccc(Cc2c(C)nc(C)nc2Nc2nc3ccc(CN4CCC(C)CC4)cc3s2)cc1
InChIInChI=1S/C28H33N5S/c1-18-5-7-22(8-6-18)15-24-20(3)29-21(4)30-27(24)32-28-31-25-10-9-23(16-26(25)34-28)17-33-13-11-19(2)12-14-33/h5-10,16,19H,11-15,17H2,1-4H3,(H,29,30,31,32)
InChIKeyXSOKPZBRFQOIPD-UHFFFAOYSA-N
XLogP6.58
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
CID 108775625
N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
CID 108775604
6-ethyl-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine
CID 108771860
4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108737977
N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-phenoxyacetamide
CID 108737893
5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 108760794
3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide
CID 108737916
4-[[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide
CID 108775593
2-methoxy-4,5-dimethyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzenesulfonamide
CID 108782348
3-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108760784
2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108760775
2-(3,4-dimethylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]acetamide
CID 108760840

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine (CID 108775617) is N-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine is Cc1ccc(Cc2c(C)nc(C)nc2Nc2nc3ccc(CN4CCC(C)CC4)cc3s2)cc1.
What is the InChIKey of N-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is XSOKPZBRFQOIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5S/c1-18-5-7-22(8-6-18)15-24-20(3)29-21(4)30-27(24)32-28-31-25-10-9-23(16-26(25)34-28)17-33-13-11-19(2)12-14-33/h5-10,16,19H,11-15,17H2,1-4H3,(H,29,30,31,32).
What are the key properties of N-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine?
N-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 471.67 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 108775617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).