tert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate

C23H26ClN5O4S — CID 71544097

IUPACtert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate
SMILESCOc1ccccc1C(=O)n1nc(C2CN(C(=O)OC(C)(C)C)C2)nc1NCc1ccc(Cl)s1
InChIInChI=1S/C23H26ClN5O4S/c1-23(2,3)33-22(31)28-12-14(13-28)19-26-21(25-11-15-9-10-18(24)34-15)29(27-19)20(30)16-7-5-6-8-17(16)32-4/h5-10,14H,11-13H2,1-4H3,(H,25,26,27)
InChIKeyIINLRSKYVODXJD-UHFFFAOYSA-N
MW504.01 g/mol
LogP4.64
Rot. Bonds6

About tert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate

tert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate (PubChem CID 71544097) has the molecular formula C23H26ClN5O4S and a molecular weight of 504.01 g/mol. Its IUPAC name is tert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate
PubChem CID71544097
Molecular FormulaC23H26ClN5O4S
Molecular Weight504.01 g/mol
Exact Mass503.14
IUPAC Nametert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate
SMILESCOc1ccccc1C(=O)n1nc(C2CN(C(=O)OC(C)(C)C)C2)nc1NCc1ccc(Cl)s1
InChIInChI=1S/C23H26ClN5O4S/c1-23(2,3)33-22(31)28-12-14(13-28)19-26-21(25-11-15-9-10-18(24)34-15)29(27-19)20(30)16-7-5-6-8-17(16)32-4/h5-10,14H,11-13H2,1-4H3,(H,25,26,27)
InChIKeyIINLRSKYVODXJD-UHFFFAOYSA-N
XLogP4.64
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.01
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate (CID 71544097) is tert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate is COc1ccccc1C(=O)n1nc(C2CN(C(=O)OC(C)(C)C)C2)nc1NCc1ccc(Cl)s1.
What is the InChIKey of tert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate?
The InChIKey is IINLRSKYVODXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4S/c1-23(2,3)33-22(31)28-12-14(13-28)19-26-21(25-11-15-9-10-18(24)34-15)29(27-19)20(30)16-7-5-6-8-17(16)32-4/h5-10,14H,11-13H2,1-4H3,(H,25,26,27).
What are the key properties of tert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate has a molecular weight of 504.01 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 71544097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).