2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol

C22H28N4O3S — CID 45202801

IUPAC2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1cc(CN2CCN(Cc3ccc4nsnc4c3)CC2CCO)cc(OC)c1
InChIInChI=1S/C22H28N4O3S/c1-28-19-9-17(10-20(12-19)29-2)14-26-7-6-25(15-18(26)5-8-27)13-16-3-4-21-22(11-16)24-30-23-21/h3-4,9-12,18,27H,5-8,13-15H2,1-2H3
InChIKeyUPKTZRVDXUHNGW-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.78
Rot. Bonds8

About 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol

2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45202801) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45202801
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1cc(CN2CCN(Cc3ccc4nsnc4c3)CC2CCO)cc(OC)c1
InChIInChI=1S/C22H28N4O3S/c1-28-19-9-17(10-20(12-19)29-2)14-26-7-6-25(15-18(26)5-8-27)13-16-3-4-21-22(11-16)24-30-23-21/h3-4,9-12,18,27H,5-8,13-15H2,1-2H3
InChIKeyUPKTZRVDXUHNGW-UHFFFAOYSA-N
XLogP2.78
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol (CID 45202801) is 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol is COc1cc(CN2CCN(Cc3ccc4nsnc4c3)CC2CCO)cc(OC)c1.
What is the InChIKey of 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is UPKTZRVDXUHNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-28-19-9-17(10-20(12-19)29-2)14-26-7-6-25(15-18(26)5-8-27)13-16-3-4-21-22(11-16)24-30-23-21/h3-4,9-12,18,27H,5-8,13-15H2,1-2H3.
What are the key properties of 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol?
2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 428.56 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45202801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).