N-[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine

C24H24N4OS — CID 58548590

IUPACN-[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine
SMILESCc1cc(-c2cccnc2OC2CCC(Nc3nc4ccccc4s3)CC2)ccn1
InChIInChI=1S/C24H24N4OS/c1-16-15-17(12-14-25-16)20-5-4-13-26-23(20)29-19-10-8-18(9-11-19)27-24-28-21-6-2-3-7-22(21)30-24/h2-7,12-15,18-19H,8-11H2,1H3,(H,27,28)
InChIKeyKCLSMKDCWUEFET-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.86
Rot. Bonds5

About N-[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine

N-[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine (PubChem CID 58548590) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine
PubChem CID58548590
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC NameN-[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine
SMILESCc1cc(-c2cccnc2OC2CCC(Nc3nc4ccccc4s3)CC2)ccn1
InChIInChI=1S/C24H24N4OS/c1-16-15-17(12-14-25-16)20-5-4-13-26-23(20)29-19-10-8-18(9-11-19)27-24-28-21-6-2-3-7-22(21)30-24/h2-7,12-15,18-19H,8-11H2,1H3,(H,27,28)
InChIKeyKCLSMKDCWUEFET-UHFFFAOYSA-N
XLogP5.86
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine (CID 58548590) is N-[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine is Cc1cc(-c2cccnc2OC2CCC(Nc3nc4ccccc4s3)CC2)ccn1.
What is the InChIKey of N-[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine?
The InChIKey is KCLSMKDCWUEFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-16-15-17(12-14-25-16)20-5-4-13-26-23(20)29-19-10-8-18(9-11-19)27-24-28-21-6-2-3-7-22(21)30-24/h2-7,12-15,18-19H,8-11H2,1H3,(H,27,28).
What are the key properties of N-[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine?
N-[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine has a molecular weight of 416.55 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2-methyl-4-pyridinyl)-2-pyridinyl]oxy]cyclohexyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58548590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).