tert-butyl 4-[4-[5-(5-methoxy-5-oxopentyl)-1,3,4-thiadiazol-2-yl]phenyl]piperidine-1-carboxylate

C24H33N3O4S — CID 15230730

IUPACtert-butyl 4-[4-[5-(5-methoxy-5-oxopentyl)-1,3,4-thiadiazol-2-yl]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)CCCCc1nnc(-c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)s1
InChIInChI=1S/C24H33N3O4S/c1-24(2,3)31-23(29)27-15-13-18(14-16-27)17-9-11-19(12-10-17)22-26-25-20(32-22)7-5-6-8-21(28)30-4/h9-12,18H,5-8,13-16H2,1-4H3
InChIKeyMBYDVXPEEXOUMA-UHFFFAOYSA-N
MW459.61 g/mol
LogP5.21
Rot. Bonds7

About tert-butyl 4-[4-[5-(5-methoxy-5-oxopentyl)-1,3,4-thiadiazol-2-yl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[5-(5-methoxy-5-oxopentyl)-1,3,4-thiadiazol-2-yl]phenyl]piperidine-1-carboxylate (PubChem CID 15230730) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(5-methoxy-5-oxopentyl)-1,3,4-thiadiazol-2-yl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-(5-methoxy-5-oxopentyl)-1,3,4-thiadiazol-2-yl]phenyl]piperidine-1-carboxylate
PubChem CID15230730
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Nametert-butyl 4-[4-[5-(5-methoxy-5-oxopentyl)-1,3,4-thiadiazol-2-yl]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)CCCCc1nnc(-c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)s1
InChIInChI=1S/C24H33N3O4S/c1-24(2,3)31-23(29)27-15-13-18(14-16-27)17-9-11-19(12-10-17)22-26-25-20(32-22)7-5-6-8-21(28)30-4/h9-12,18H,5-8,13-16H2,1-4H3
InChIKeyMBYDVXPEEXOUMA-UHFFFAOYSA-N
XLogP5.21
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[5-(5-methoxy-5-oxopentyl)-1,3,4-thiadiazol-2-yl]phenyl]piperidine-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 4-[4-[5-(5-methoxy-5-oxopentyl)-1,3,4-thiadiazol-2-yl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-(5-methoxy-5-oxopentyl)-1,3,4-thiadiazol-2-yl]phenyl]piperidine-1-carboxylate (CID 15230730) is tert-butyl 4-[4-[5-(5-methoxy-5-oxopentyl)-1,3,4-thiadiazol-2-yl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-(5-methoxy-5-oxopentyl)-1,3,4-thiadiazol-2-yl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-(5-methoxy-5-oxopentyl)-1,3,4-thiadiazol-2-yl]phenyl]piperidine-1-carboxylate is COC(=O)CCCCc1nnc(-c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)s1.
What is the InChIKey of tert-butyl 4-[4-[5-(5-methoxy-5-oxopentyl)-1,3,4-thiadiazol-2-yl]phenyl]piperidine-1-carboxylate?
The InChIKey is MBYDVXPEEXOUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-24(2,3)31-23(29)27-15-13-18(14-16-27)17-9-11-19(12-10-17)22-26-25-20(32-22)7-5-6-8-21(28)30-4/h9-12,18H,5-8,13-16H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[5-(5-methoxy-5-oxopentyl)-1,3,4-thiadiazol-2-yl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[5-(5-methoxy-5-oxopentyl)-1,3,4-thiadiazol-2-yl]phenyl]piperidine-1-carboxylate has a molecular weight of 459.61 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-(5-methoxy-5-oxopentyl)-1,3,4-thiadiazol-2-yl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 15230730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).