N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine

C27H30ClN5S — CID 108775625

IUPACN-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCc1nc(C)c(Cc2ccc(Cl)cc2)c(Nc2nc3ccc(CN4CCC(C)CC4)cc3s2)n1
InChIInChI=1S/C27H30ClN5S/c1-17-10-12-33(13-11-17)16-21-6-9-24-25(15-21)34-27(31-24)32-26-23(18(2)29-19(3)30-26)14-20-4-7-22(28)8-5-20/h4-9,15,17H,10-14,16H2,1-3H3,(H,29,30,31,32)
InChIKeyDLBARGFFEUWTMH-UHFFFAOYSA-N
MW492.09 g/mol
LogP6.92
Rot. Bonds6

About N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine

N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 108775625) has the molecular formula C27H30ClN5S and a molecular weight of 492.09 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
PubChem CID108775625
Molecular FormulaC27H30ClN5S
Molecular Weight492.09 g/mol
Exact Mass491.19
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCc1nc(C)c(Cc2ccc(Cl)cc2)c(Nc2nc3ccc(CN4CCC(C)CC4)cc3s2)n1
InChIInChI=1S/C27H30ClN5S/c1-17-10-12-33(13-11-17)16-21-6-9-24-25(15-21)34-27(31-24)32-26-23(18(2)29-19(3)30-26)14-20-4-7-22(28)8-5-20/h4-9,15,17H,10-14,16H2,1-3H3,(H,29,30,31,32)
InChIKeyDLBARGFFEUWTMH-UHFFFAOYSA-N
XLogP6.92
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.09
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
CID 108775617
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
2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108737927
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
4-chloro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-3-nitrobenzenesulfonamide
CID 108782357
4-[[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-3-nitrobenzenesulfonamide
CID 108775593
4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108737977
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine (CID 108775625) is N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine is Cc1nc(C)c(Cc2ccc(Cl)cc2)c(Nc2nc3ccc(CN4CCC(C)CC4)cc3s2)n1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is DLBARGFFEUWTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5S/c1-17-10-12-33(13-11-17)16-21-6-9-24-25(15-21)34-27(31-24)32-26-23(18(2)29-19(3)30-26)14-20-4-7-22(28)8-5-20/h4-9,15,17H,10-14,16H2,1-3H3,(H,29,30,31,32).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine?
N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 492.09 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 108775625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).