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

C27H33N5O2S — CID 142522216

IUPAC2-[(3,4-dimethoxyphenyl)-[4-(2-piperidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole
SMILESCCc1ccc2nc(C(c3ccc(OC)c(OC)c3)n3cc(CCN4CCCCC4)nn3)sc2c1
InChIInChI=1S/C27H33N5O2S/c1-4-19-8-10-22-25(16-19)35-27(28-22)26(20-9-11-23(33-2)24(17-20)34-3)32-18-21(29-30-32)12-15-31-13-6-5-7-14-31/h8-11,16-18,26H,4-7,12-15H2,1-3H3
InChIKeyKWSSGPVMVBTLSO-UHFFFAOYSA-N
MW491.66 g/mol
LogP5.13
Rot. Bonds9

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

2-[(3,4-dimethoxyphenyl)-[4-(2-piperidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole (PubChem CID 142522216) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)-[4-(2-piperidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)-[4-(2-piperidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole
PubChem CID142522216
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Name2-[(3,4-dimethoxyphenyl)-[4-(2-piperidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole
SMILESCCc1ccc2nc(C(c3ccc(OC)c(OC)c3)n3cc(CCN4CCCCC4)nn3)sc2c1
InChIInChI=1S/C27H33N5O2S/c1-4-19-8-10-22-25(16-19)35-27(28-22)26(20-9-11-23(33-2)24(17-20)34-3)32-18-21(29-30-32)12-15-31-13-6-5-7-14-31/h8-11,16-18,26H,4-7,12-15H2,1-3H3
InChIKeyKWSSGPVMVBTLSO-UHFFFAOYSA-N
XLogP5.13
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.13
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-piperidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)-[4-(2-piperidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole (CID 142522216) is 2-[(3,4-dimethoxyphenyl)-[4-(2-piperidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)-[4-(2-piperidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)-[4-(2-piperidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole is CCc1ccc2nc(C(c3ccc(OC)c(OC)c3)n3cc(CCN4CCCCC4)nn3)sc2c1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)-[4-(2-piperidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole?
The InChIKey is KWSSGPVMVBTLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-4-19-8-10-22-25(16-19)35-27(28-22)26(20-9-11-23(33-2)24(17-20)34-3)32-18-21(29-30-32)12-15-31-13-6-5-7-14-31/h8-11,16-18,26H,4-7,12-15H2,1-3H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)-[4-(2-piperidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole?
2-[(3,4-dimethoxyphenyl)-[4-(2-piperidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole has a molecular weight of 491.66 g/mol, XLogP of 5.13, 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-piperidin-1-ylethyl)triazol-1-yl]methyl]-6-ethyl-1,3-benzothiazole is sourced from PubChem (CID 142522216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).