[1-[[4-[5-[butyl-[2-(2-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carboxylate

C52H57ClN8O5S2 — CID 87317457

IUPAC[1-[[4-[5-[butyl-[2-(2-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carboxylate
SMILESCCCCN(C(=O)Cc1ccccc1)c1nnc(-c2ccc(CN3CC(C(=O)OC(=O)C4CN(Cc5ccc(-c6nnc(N(CCCC)C(=O)Cc7ccccc7Cl)s6)c(C)c5)C4)C3)cc2C)s1
InChIInChI=1S/C52H57ClN8O5S2/c1-5-7-22-60(45(62)26-36-14-10-9-11-15-36)51-56-54-47(67-51)42-20-18-37(24-34(42)3)28-58-30-40(31-58)49(64)66-50(65)41-32-59(33-41)29-38-19-21-43(35(4)25-38)48-55-57-52(68-48)61(23-8-6-2)46(63)27-39-16-12-13-17-44(39)53/h9-21,24-25,40-41H,5-8,22-23,26-33H2,1-4H3
InChIKeyGMMITOZTNWSZJE-UHFFFAOYSA-N
MW973.67 g/mol
LogP9.38
Rot. Bonds20

About [1-[[4-[5-[butyl-[2-(2-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carboxylate

[1-[[4-[5-[butyl-[2-(2-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carboxylate (PubChem CID 87317457) has the molecular formula C52H57ClN8O5S2 and a molecular weight of 973.67 g/mol. Its IUPAC name is [1-[[4-[5-[butyl-[2-(2-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Name[1-[[4-[5-[butyl-[2-(2-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carboxylate
PubChem CID87317457
Molecular FormulaC52H57ClN8O5S2
Molecular Weight973.67 g/mol
Exact Mass972.36
IUPAC Name[1-[[4-[5-[butyl-[2-(2-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carboxylate
SMILESCCCCN(C(=O)Cc1ccccc1)c1nnc(-c2ccc(CN3CC(C(=O)OC(=O)C4CN(Cc5ccc(-c6nnc(N(CCCC)C(=O)Cc7ccccc7Cl)s6)c(C)c5)C4)C3)cc2C)s1
InChIInChI=1S/C52H57ClN8O5S2/c1-5-7-22-60(45(62)26-36-14-10-9-11-15-36)51-56-54-47(67-51)42-20-18-37(24-34(42)3)28-58-30-40(31-58)49(64)66-50(65)41-32-59(33-41)29-38-19-21-43(35(4)25-38)48-55-57-52(68-48)61(23-8-6-2)46(63)27-39-16-12-13-17-44(39)53/h9-21,24-25,40-41H,5-8,22-23,26-33H2,1-4H3
InChIKeyGMMITOZTNWSZJE-UHFFFAOYSA-N
XLogP9.38
TPSA142.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.67
LogP ≤ 59.38
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-[2-(2-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-[5-[butyl-[2-(2-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carboxylate?
The IUPAC name of [1-[[4-[5-[butyl-[2-(2-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carboxylate (CID 87317457) is [1-[[4-[5-[butyl-[2-(2-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for [1-[[4-[5-[butyl-[2-(2-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carboxylate?
The canonical SMILES for [1-[[4-[5-[butyl-[2-(2-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carboxylate is CCCCN(C(=O)Cc1ccccc1)c1nnc(-c2ccc(CN3CC(C(=O)OC(=O)C4CN(Cc5ccc(-c6nnc(N(CCCC)C(=O)Cc7ccccc7Cl)s6)c(C)c5)C4)C3)cc2C)s1.
What is the InChIKey of [1-[[4-[5-[butyl-[2-(2-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carboxylate?
The InChIKey is GMMITOZTNWSZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57ClN8O5S2/c1-5-7-22-60(45(62)26-36-14-10-9-11-15-36)51-56-54-47(67-51)42-20-18-37(24-34(42)3)28-58-30-40(31-58)49(64)66-50(65)41-32-59(33-41)29-38-19-21-43(35(4)25-38)48-55-57-52(68-48)61(23-8-6-2)46(63)27-39-16-12-13-17-44(39)53/h9-21,24-25,40-41H,5-8,22-23,26-33H2,1-4H3.
What are the key properties of [1-[[4-[5-[butyl-[2-(2-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carboxylate?
[1-[[4-[5-[butyl-[2-(2-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carboxylate has a molecular weight of 973.67 g/mol, XLogP of 9.38, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[5-[butyl-[2-(2-chlorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carbonyl] 1-[[4-[5-[butyl-(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-3-methylphenyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 87317457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).