6-ethyl-N-(3-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine

C24H31N3OS — CID 166626523

IUPAC6-ethyl-N-(3-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine
SMILESCCc1ccc2nc(N(CCCN3CCCCC3)c3cccc(OC)c3)sc2c1
InChIInChI=1S/C24H31N3OS/c1-3-19-11-12-22-23(17-19)29-24(25-22)27(20-9-7-10-21(18-20)28-2)16-8-15-26-13-5-4-6-14-26/h7,9-12,17-18H,3-6,8,13-16H2,1-2H3
InChIKeyDSSMDYKJIDJFAW-UHFFFAOYSA-N
MW409.60 g/mol
LogP5.88
Rot. Bonds8

About 6-ethyl-N-(3-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine

6-ethyl-N-(3-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine (PubChem CID 166626523) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is 6-ethyl-N-(3-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-ethyl-N-(3-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine
PubChem CID166626523
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC Name6-ethyl-N-(3-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine
SMILESCCc1ccc2nc(N(CCCN3CCCCC3)c3cccc(OC)c3)sc2c1
InChIInChI=1S/C24H31N3OS/c1-3-19-11-12-22-23(17-19)29-24(25-22)27(20-9-7-10-21(18-20)28-2)16-8-15-26-13-5-4-6-14-26/h7,9-12,17-18H,3-6,8,13-16H2,1-2H3
InChIKeyDSSMDYKJIDJFAW-UHFFFAOYSA-N
XLogP5.88
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-(3-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-ethyl-N-(3-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine (CID 166626523) is 6-ethyl-N-(3-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-ethyl-N-(3-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-ethyl-N-(3-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine is CCc1ccc2nc(N(CCCN3CCCCC3)c3cccc(OC)c3)sc2c1.
What is the InChIKey of 6-ethyl-N-(3-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine?
The InChIKey is DSSMDYKJIDJFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-3-19-11-12-22-23(17-19)29-24(25-22)27(20-9-7-10-21(18-20)28-2)16-8-15-26-13-5-4-6-14-26/h7,9-12,17-18H,3-6,8,13-16H2,1-2H3.
What are the key properties of 6-ethyl-N-(3-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine?
6-ethyl-N-(3-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine has a molecular weight of 409.60 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-(3-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 166626523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).