[1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylate

C54H58Cl2F2N8O5S2 — CID 87317318

IUPAC[1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylate
SMILESCCCCN(C(=O)c1cccc(Cl)c1F)c1nnc(-c2cc(C)c(CN3CCC(C(=O)OC(=O)C4CN(Cc5c(C)cc(-c6nnc(N(CCCC)C(=O)c7cccc(Cl)c7F)s6)cc5C)C4)CC3)c(C)c2)s1
InChIInChI=1S/C54H58Cl2F2N8O5S2/c1-7-9-19-65(49(67)39-13-11-15-43(55)45(39)57)53-61-59-47(72-53)36-23-31(3)41(32(4)24-36)29-63-21-17-35(18-22-63)51(69)71-52(70)38-27-64(28-38)30-42-33(5)25-37(26-34(42)6)48-60-62-54(73-48)66(20-10-8-2)50(68)40-14-12-16-44(56)46(40)58/h11-16,23-26,35,38H,7-10,17-22,27-30H2,1-6H3
InChIKeyGRBMJZAIRAMVDT-UHFFFAOYSA-N
MW1072.14 g/mol
LogP11.85
Rot. Bonds18

About [1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylate

[1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylate (PubChem CID 87317318) has the molecular formula C54H58Cl2F2N8O5S2 and a molecular weight of 1072.14 g/mol. Its IUPAC name is [1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylate
PubChem CID87317318
Molecular FormulaC54H58Cl2F2N8O5S2
Molecular Weight1072.14 g/mol
Exact Mass1070.33
IUPAC Name[1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylate
SMILESCCCCN(C(=O)c1cccc(Cl)c1F)c1nnc(-c2cc(C)c(CN3CCC(C(=O)OC(=O)C4CN(Cc5c(C)cc(-c6nnc(N(CCCC)C(=O)c7cccc(Cl)c7F)s6)cc5C)C4)CC3)c(C)c2)s1
InChIInChI=1S/C54H58Cl2F2N8O5S2/c1-7-9-19-65(49(67)39-13-11-15-43(55)45(39)57)53-61-59-47(72-53)36-23-31(3)41(32(4)24-36)29-63-21-17-35(18-22-63)51(69)71-52(70)38-27-64(28-38)30-42-33(5)25-37(26-34(42)6)48-60-62-54(73-48)66(20-10-8-2)50(68)40-14-12-16-44(56)46(40)58/h11-16,23-26,35,38H,7-10,17-22,27-30H2,1-6H3
InChIKeyGRBMJZAIRAMVDT-UHFFFAOYSA-N
XLogP11.85
TPSA142.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.14
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of [1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylate (CID 87317318) is [1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for [1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for [1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylate is CCCCN(C(=O)c1cccc(Cl)c1F)c1nnc(-c2cc(C)c(CN3CCC(C(=O)OC(=O)C4CN(Cc5c(C)cc(-c6nnc(N(CCCC)C(=O)c7cccc(Cl)c7F)s6)cc5C)C4)CC3)c(C)c2)s1.
What is the InChIKey of [1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylate?
The InChIKey is GRBMJZAIRAMVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58Cl2F2N8O5S2/c1-7-9-19-65(49(67)39-13-11-15-43(55)45(39)57)53-61-59-47(72-53)36-23-31(3)41(32(4)24-36)29-63-21-17-35(18-22-63)51(69)71-52(70)38-27-64(28-38)30-42-33(5)25-37(26-34(42)6)48-60-62-54(73-48)66(20-10-8-2)50(68)40-14-12-16-44(56)46(40)58/h11-16,23-26,35,38H,7-10,17-22,27-30H2,1-6H3.
What are the key properties of [1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylate?
[1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylate has a molecular weight of 1072.14 g/mol, XLogP of 11.85, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(3-chloro-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 87317318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).