tert-butyl N-[5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-formyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-methylcarbamate;N-methylethanamine

About tert-butyl N-[5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-formyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-methylcarbamate;N-methylethanamine

tert-butyl N-[5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-formyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-methylcarbamate;N-methylethanamine (PubChem CID 144651357) has the molecular formula C31H36FN5O5S and a molecular weight of 609.72 g/mol. Its IUPAC name is tert-butyl N-[5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-formyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-methylcarbamate;N-methylethanamine.

Molecular Properties

Compound Name	tert-butyl N-[5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-formyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-methylcarbamate;N-methylethanamine
PubChem CID	144651357
Molecular Formula	C31H36FN5O5S
Molecular Weight	609.72 g/mol
Exact Mass	609.24
IUPAC Name	tert-butyl N-[5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-formyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-methylcarbamate;N-methylethanamine
SMILES	CCNC.CN(C(=O)OC(C)(C)C)n1cc(-c2nnc(Cc3ccc(F)cc3)s2)c(=O)c(OCc2ccccc2)c1C=O
InChI	InChI=1S/C28H27FN4O5S.C3H9N/c1-28(2,3)38-27(36)32(4)33-15-21(26-31-30-23(39-26)14-18-10-12-20(29)13-11-18)24(35)25(22(33)16-34)37-17-19-8-6-5-7-9-19;1-3-4-2/h5-13,15-16H,14,17H2,1-4H3;4H,3H2,1-2H3
InChIKey	JFRBMRMENWZASI-UHFFFAOYSA-N
XLogP	5.22
TPSA	115.65 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-formyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-methylcarbamate;N-methylethanamine?

The IUPAC name of tert-butyl N-[5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-formyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-methylcarbamate;N-methylethanamine (CID 144651357) is tert-butyl N-[5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-formyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-methylcarbamate;N-methylethanamine.

What is the SMILES notation for tert-butyl N-[5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-formyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-methylcarbamate;N-methylethanamine?

The canonical SMILES for tert-butyl N-[5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-formyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-methylcarbamate;N-methylethanamine is CCNC.CN(C(=O)OC(C)(C)C)n1cc(-c2nnc(Cc3ccc(F)cc3)s2)c(=O)c(OCc2ccccc2)c1C=O.

What is the InChIKey of tert-butyl N-[5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-formyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-methylcarbamate;N-methylethanamine?

The InChIKey is JFRBMRMENWZASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O5S.C3H9N/c1-28(2,3)38-27(36)32(4)33-15-21(26-31-30-23(39-26)14-18-10-12-20(29)13-11-18)24(35)25(22(33)16-34)37-17-19-8-6-5-7-9-19;1-3-4-2/h5-13,15-16H,14,17H2,1-4H3;4H,3H2,1-2H3.

What are the key properties of tert-butyl N-[5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-formyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-methylcarbamate;N-methylethanamine?

tert-butyl N-[5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-formyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-methylcarbamate;N-methylethanamine has a molecular weight of 609.72 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-formyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-methylcarbamate;N-methylethanamine is sourced from PubChem (CID 144651357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).