N-[4-[3-(4-methylpiperidin-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine

C23H23N5OS — CID 141270484

IUPACN-[4-[3-(4-methylpiperidin-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
SMILESCC1(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CCNCC1
InChIInChI=1S/C23H23N5OS/c1-23(10-12-24-13-11-23)20-21(26-15-14-25-20)29-17-8-6-16(7-9-17)27-22-28-18-4-2-3-5-19(18)30-22/h2-9,14-15,24H,10-13H2,1H3,(H,27,28)
InChIKeyFXHREWKBWUTLKA-UHFFFAOYSA-N
MW417.54 g/mol
LogP5.26
Rot. Bonds5

About N-[4-[3-(4-methylpiperidin-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine

N-[4-[3-(4-methylpiperidin-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine (PubChem CID 141270484) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[4-[3-(4-methylpiperidin-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[3-(4-methylpiperidin-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
PubChem CID141270484
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC NameN-[4-[3-(4-methylpiperidin-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
SMILESCC1(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CCNCC1
InChIInChI=1S/C23H23N5OS/c1-23(10-12-24-13-11-23)20-21(26-15-14-25-20)29-17-8-6-16(7-9-17)27-22-28-18-4-2-3-5-19(18)30-22/h2-9,14-15,24H,10-13H2,1H3,(H,27,28)
InChIKeyFXHREWKBWUTLKA-UHFFFAOYSA-N
XLogP5.26
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.54
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-methylpiperidin-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[3-(4-methylpiperidin-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine (CID 141270484) is N-[4-[3-(4-methylpiperidin-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[3-(4-methylpiperidin-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[3-(4-methylpiperidin-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine is CC1(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CCNCC1.
What is the InChIKey of N-[4-[3-(4-methylpiperidin-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
The InChIKey is FXHREWKBWUTLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-23(10-12-24-13-11-23)20-21(26-15-14-25-20)29-17-8-6-16(7-9-17)27-22-28-18-4-2-3-5-19(18)30-22/h2-9,14-15,24H,10-13H2,1H3,(H,27,28).
What are the key properties of N-[4-[3-(4-methylpiperidin-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine?
N-[4-[3-(4-methylpiperidin-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine has a molecular weight of 417.54 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-methylpiperidin-4-yl)pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 141270484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).