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

C26H29N5S — CID 108775604

IUPACN-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCc1ccc(-c2cc(Nc3nc4ccc(CN5CCC(C)CC5)cc4s3)nc(C)n2)cc1
InChIInChI=1S/C26H29N5S/c1-17-4-7-21(8-5-17)23-15-25(28-19(3)27-23)30-26-29-22-9-6-20(14-24(22)32-26)16-31-12-10-18(2)11-13-31/h4-9,14-15,18H,10-13,16H2,1-3H3,(H,27,28,29,30)
InChIKeyKZTCDVQDIBGGBM-UHFFFAOYSA-N
MW443.62 g/mol
LogP6.35
Rot. Bonds5

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

N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 108775604) has the molecular formula C26H29N5S and a molecular weight of 443.62 g/mol. Its IUPAC name is N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
PubChem CID108775604
Molecular FormulaC26H29N5S
Molecular Weight443.62 g/mol
Exact Mass443.21
IUPAC NameN-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCc1ccc(-c2cc(Nc3nc4ccc(CN5CCC(C)CC5)cc4s3)nc(C)n2)cc1
InChIInChI=1S/C26H29N5S/c1-17-4-7-21(8-5-17)23-15-25(28-19(3)27-23)30-26-29-22-9-6-20(14-24(22)32-26)16-31-12-10-18(2)11-13-31/h4-9,14-15,18H,10-13,16H2,1-3H3,(H,27,28,29,30)
InChIKeyKZTCDVQDIBGGBM-UHFFFAOYSA-N
XLogP6.35
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine (CID 108775604) is N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine is Cc1ccc(-c2cc(Nc3nc4ccc(CN5CCC(C)CC5)cc4s3)nc(C)n2)cc1.
What is the InChIKey of N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is KZTCDVQDIBGGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5S/c1-17-4-7-21(8-5-17)23-15-25(28-19(3)27-23)30-26-29-22-9-6-20(14-24(22)32-26)16-31-12-10-18(2)11-13-31/h4-9,14-15,18H,10-13,16H2,1-3H3,(H,27,28,29,30).
What are the key properties of N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine?
N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 443.62 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 108775604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).