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

C26H31N5O2S — CID 142522210

IUPAC2-[(3,4-dimethoxyphenyl)-[4-(2-pyrrolidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole
SMILESCCc1ccc2nc(C(c3ccc(OC)c(OC)c3)n3cc(CCN4CCCC4)nn3)sc2c1
InChIInChI=1S/C26H31N5O2S/c1-4-18-7-9-21-24(15-18)34-26(27-21)25(19-8-10-22(32-2)23(16-19)33-3)31-17-20(28-29-31)11-14-30-12-5-6-13-30/h7-10,15-17,25H,4-6,11-14H2,1-3H3
InChIKeyZDEDCQIDNXPHNW-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.74
Rot. Bonds9

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

2-[(3,4-dimethoxyphenyl)-[4-(2-pyrrolidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole (PubChem CID 142522210) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)-[4-(2-pyrrolidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)-[4-(2-pyrrolidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole
PubChem CID142522210
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name2-[(3,4-dimethoxyphenyl)-[4-(2-pyrrolidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole
SMILESCCc1ccc2nc(C(c3ccc(OC)c(OC)c3)n3cc(CCN4CCCC4)nn3)sc2c1
InChIInChI=1S/C26H31N5O2S/c1-4-18-7-9-21-24(15-18)34-26(27-21)25(19-8-10-22(32-2)23(16-19)33-3)31-17-20(28-29-31)11-14-30-12-5-6-13-30/h7-10,15-17,25H,4-6,11-14H2,1-3H3
InChIKeyZDEDCQIDNXPHNW-UHFFFAOYSA-N
XLogP4.74
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)-[4-(2-pyrrolidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)-[4-(2-pyrrolidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole (CID 142522210) is 2-[(3,4-dimethoxyphenyl)-[4-(2-pyrrolidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)-[4-(2-pyrrolidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)-[4-(2-pyrrolidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole is CCc1ccc2nc(C(c3ccc(OC)c(OC)c3)n3cc(CCN4CCCC4)nn3)sc2c1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)-[4-(2-pyrrolidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole?
The InChIKey is ZDEDCQIDNXPHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-4-18-7-9-21-24(15-18)34-26(27-21)25(19-8-10-22(32-2)23(16-19)33-3)31-17-20(28-29-31)11-14-30-12-5-6-13-30/h7-10,15-17,25H,4-6,11-14H2,1-3H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)-[4-(2-pyrrolidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole?
2-[(3,4-dimethoxyphenyl)-[4-(2-pyrrolidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole has a molecular weight of 477.63 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)-[4-(2-pyrrolidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole is sourced from PubChem (CID 142522210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).