[3-[(4-amino-1,2,5-thiadiazol-3-yl)amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-[[4-(2,3-dichloroanilino)-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C42H40Cl2N14O4S2 — CID 158660989

About [3-[(4-amino-1,2,5-thiadiazol-3-yl)amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-[[4-(2,3-dichloroanilino)-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[3-[(4-amino-1,2,5-thiadiazol-3-yl)amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-[[4-(2,3-dichloroanilino)-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 158660989) has the molecular formula C42H40Cl2N14O4S2 and a molecular weight of 939.92 g/mol. Its IUPAC name is [3-[(4-amino-1,2,5-thiadiazol-3-yl)amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-[[4-(2,3-dichloroanilino)-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-[(4-amino-1,2,5-thiadiazol-3-yl)amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-[[4-(2,3-dichloroanilino)-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
• PubChem CID: 158660989
• Molecular Formula: C42H40Cl2N14O4S2
• Molecular Weight: 939.92 g/mol
• Exact Mass: 938.22
• IUPAC Name: [3-[(4-amino-1,2,5-thiadiazol-3-yl)amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-[[4-(2,3-dichloroanilino)-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
• SMILES: Nc1nsnc1Nc1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1O.O=C(c1cccc(Nc2nsnc2Nc2cccc(Cl)c2Cl)c1O)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C24H21Cl2N7O2S.C18H19N7O2S/c25-16-6-4-7-17(20(16)26)28-22-23(31-36-30-22)29-18-8-3-5-15(21(18)34)24(35)33-13-11-32(12-14-33)19-9-1-2-10-27-19;19-16-17(23-28-22-16)21-13-5-3-4-12(15(13)26)18(27)25-10-8-24(9-11-25)14-6-1-2-7-20-14/h1-10,34H,11-14H2,(H,28,30)(H,29,31);1-7,26H,8-11H2,(H2,19,22)(H,21,23)
• InChIKey: ICTIFDPZKVEARJ-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 227.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	939.92
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(4-amino-1,2,5-thiadiazol-3-yl)amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-[[4-(2,3-dichloroanilino)-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

The IUPAC name of [3-[(4-amino-1,2,5-thiadiazol-3-yl)amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-[[4-(2,3-dichloroanilino)-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 158660989) is [3-[(4-amino-1,2,5-thiadiazol-3-yl)amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-[[4-(2,3-dichloroanilino)-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

What is the SMILES notation for [3-[(4-amino-1,2,5-thiadiazol-3-yl)amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-[[4-(2,3-dichloroanilino)-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

The canonical SMILES for [3-[(4-amino-1,2,5-thiadiazol-3-yl)amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-[[4-(2,3-dichloroanilino)-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is Nc1nsnc1Nc1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1O.O=C(c1cccc(Nc2nsnc2Nc2cccc(Cl)c2Cl)c1O)N1CCN(c2ccccn2)CC1.

What is the InChIKey of [3-[(4-amino-1,2,5-thiadiazol-3-yl)amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-[[4-(2,3-dichloroanilino)-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

The InChIKey is ICTIFDPZKVEARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N7O2S.C18H19N7O2S/c25-16-6-4-7-17(20(16)26)28-22-23(31-36-30-22)29-18-8-3-5-15(21(18)34)24(35)33-13-11-32(12-14-33)19-9-1-2-10-27-19;19-16-17(23-28-22-16)21-13-5-3-4-12(15(13)26)18(27)25-10-8-24(9-11-25)14-6-1-2-7-20-14/h1-10,34H,11-14H2,(H,28,30)(H,29,31);1-7,26H,8-11H2,(H2,19,22)(H,21,23).

What are the key properties of [3-[(4-amino-1,2,5-thiadiazol-3-yl)amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-[[4-(2,3-dichloroanilino)-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?

[3-[(4-amino-1,2,5-thiadiazol-3-yl)amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-[[4-(2,3-dichloroanilino)-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 939.92 g/mol, XLogP of 7.32, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4-amino-1,2,5-thiadiazol-3-yl)amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-[[4-(2,3-dichloroanilino)-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 158660989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).