N-(3,4-dimethoxyphenyl)-6-ethyl-N-[[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine

C26H32N6O2S — CID 156806569

IUPACN-(3,4-dimethoxyphenyl)-6-ethyl-N-[[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine
SMILESCCc1ccc2nc(N(Cc3cn(CCN4CCCC4)nn3)c3ccc(OC)c(OC)c3)sc2c1
InChIInChI=1S/C26H32N6O2S/c1-4-19-7-9-22-25(15-19)35-26(27-22)32(21-8-10-23(33-2)24(16-21)34-3)18-20-17-31(29-28-20)14-13-30-11-5-6-12-30/h7-10,15-17H,4-6,11-14,18H2,1-3H3
InChIKeyOFPFLHFOYCBPIJ-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.90
Rot. Bonds10

About N-(3,4-dimethoxyphenyl)-6-ethyl-N-[[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine

N-(3,4-dimethoxyphenyl)-6-ethyl-N-[[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine (PubChem CID 156806569) has the molecular formula C26H32N6O2S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-6-ethyl-N-[[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-6-ethyl-N-[[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine
PubChem CID156806569
Molecular FormulaC26H32N6O2S
Molecular Weight492.65 g/mol
Exact Mass492.23
IUPAC NameN-(3,4-dimethoxyphenyl)-6-ethyl-N-[[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine
SMILESCCc1ccc2nc(N(Cc3cn(CCN4CCCC4)nn3)c3ccc(OC)c(OC)c3)sc2c1
InChIInChI=1S/C26H32N6O2S/c1-4-19-7-9-22-25(15-19)35-26(27-22)32(21-8-10-23(33-2)24(16-21)34-3)18-20-17-31(29-28-20)14-13-30-11-5-6-12-30/h7-10,15-17H,4-6,11-14,18H2,1-3H3
InChIKeyOFPFLHFOYCBPIJ-UHFFFAOYSA-N
XLogP4.90
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-6-ethyl-N-[[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-6-ethyl-N-[[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine (CID 156806569) is N-(3,4-dimethoxyphenyl)-6-ethyl-N-[[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-6-ethyl-N-[[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-6-ethyl-N-[[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine is CCc1ccc2nc(N(Cc3cn(CCN4CCCC4)nn3)c3ccc(OC)c(OC)c3)sc2c1.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-6-ethyl-N-[[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is OFPFLHFOYCBPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2S/c1-4-19-7-9-22-25(15-19)35-26(27-22)32(21-8-10-23(33-2)24(16-21)34-3)18-20-17-31(29-28-20)14-13-30-11-5-6-12-30/h7-10,15-17H,4-6,11-14,18H2,1-3H3.
What are the key properties of N-(3,4-dimethoxyphenyl)-6-ethyl-N-[[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine?
N-(3,4-dimethoxyphenyl)-6-ethyl-N-[[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 492.65 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-6-ethyl-N-[[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 156806569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).