2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

C42H36Cl2N8O5S2 — CID 161141740

IUPAC2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
SMILESCc1nc(-c2cccc(C(=O)NCCc3csc(-c4ccc(Cl)cc4)n3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCCc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H17ClN4O2S.C11H11ClN2S.C10H8N2O3/c1-13-24-19(26-28-13)15-3-2-4-16(11-15)20(27)23-10-9-18-12-29-21(25-18)14-5-7-17(22)8-6-14;12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-8,11-12H,9-10H2,1H3,(H,23,27);1-4,7H,5-6,13H2;2-5H,1H3,(H,13,14)
InChIKeyUNNNHMWUWYGRTQ-UHFFFAOYSA-N
MW867.84 g/mol
LogP9.50
Rot. Bonds11

About 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (PubChem CID 161141740) has the molecular formula C42H36Cl2N8O5S2 and a molecular weight of 867.84 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
PubChem CID161141740
Molecular FormulaC42H36Cl2N8O5S2
Molecular Weight867.84 g/mol
Exact Mass866.16
IUPAC Name2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
SMILESCc1nc(-c2cccc(C(=O)NCCc3csc(-c4ccc(Cl)cc4)n3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCCc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H17ClN4O2S.C11H11ClN2S.C10H8N2O3/c1-13-24-19(26-28-13)15-3-2-4-16(11-15)20(27)23-10-9-18-12-29-21(25-18)14-5-7-17(22)8-6-14;12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-8,11-12H,9-10H2,1H3,(H,23,27);1-4,7H,5-6,13H2;2-5H,1H3,(H,13,14)
InChIKeyUNNNHMWUWYGRTQ-UHFFFAOYSA-N
XLogP9.50
TPSA196.04 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.84
LogP ≤ 59.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CID 161141740) is 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is Cc1nc(-c2cccc(C(=O)NCCc3csc(-c4ccc(Cl)cc4)n3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCCc1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The InChIKey is UNNNHMWUWYGRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S.C11H11ClN2S.C10H8N2O3/c1-13-24-19(26-28-13)15-3-2-4-16(11-15)20(27)23-10-9-18-12-29-21(25-18)14-5-7-17(22)8-6-14;12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-8,11-12H,9-10H2,1H3,(H,23,27);1-4,7H,5-6,13H2;2-5H,1H3,(H,13,14).
What are the key properties of 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?
2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid has a molecular weight of 867.84 g/mol, XLogP of 9.50, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is sourced from PubChem (CID 161141740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).