(3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone

C21H22N4O3S — CID 133329934

IUPAC(3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)cc1OC
InChIInChI=1S/C21H22N4O3S/c1-27-17-9-8-16(14-18(17)28-2)20(26)24-10-12-25(13-11-24)21-22-19(23-29-21)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3
InChIKeyOIXQDRVKSHDGRP-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.18
Rot. Bonds5

About (3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone (PubChem CID 133329934) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
PubChem CID133329934
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name(3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)cc1OC
InChIInChI=1S/C21H22N4O3S/c1-27-17-9-8-16(14-18(17)28-2)20(26)24-10-12-25(13-11-24)21-22-19(23-29-21)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3
InChIKeyOIXQDRVKSHDGRP-UHFFFAOYSA-N
XLogP3.18
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
2-methoxy-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]ethanone
CID 133317995
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537246
(3,4-dimethoxyphenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539236
(3,4-dimethoxyphenyl)-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 133371022
(3,4-dimethoxyphenyl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30463113
2-methyl-1-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butan-1-one
CID 142080060
(3,4-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538977
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 3628935
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 7539074
2-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 6733956
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41116057

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone (CID 133329934) is (3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3nc(-c4ccccc4)ns3)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone?
The InChIKey is OIXQDRVKSHDGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-27-17-9-8-16(14-18(17)28-2)20(26)24-10-12-25(13-11-24)21-22-19(23-29-21)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone has a molecular weight of 410.50 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 133329934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).