N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide

C35H31N5O6S2 — CID 142653534

About N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide

N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide (PubChem CID 142653534) has the molecular formula C35H31N5O6S2 and a molecular weight of 681.80 g/mol. Its IUPAC name is N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide
• PubChem CID: 142653534
• Molecular Formula: C35H31N5O6S2
• Molecular Weight: 681.80 g/mol
• Exact Mass: 681.17
• IUPAC Name: N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide
• SMILES: COc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)C(Oc5ccccc5)Oc5ccccc5)c4)cs3)s2)cc(OC)c1OC
• InChI: InChI=1S/C35H31N5O6S2/c1-42-27-18-23(19-28(43-2)29(27)44-3)38-35-40-31(36)30(48-35)33-39-26(20-47-33)21-11-10-12-22(17-21)37-32(41)34(45-24-13-6-4-7-14-24)46-25-15-8-5-9-16-25/h4-20,34H,36H2,1-3H3,(H,37,41)(H,38,40)
• InChIKey: MLQRKIDLRPMJCU-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 139.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.80
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide?

The IUPAC name of N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide (CID 142653534) is N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide.

What is the SMILES notation for N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide?

The canonical SMILES for N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide is COc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)C(Oc5ccccc5)Oc5ccccc5)c4)cs3)s2)cc(OC)c1OC.

What is the InChIKey of N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide?

The InChIKey is MLQRKIDLRPMJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O6S2/c1-42-27-18-23(19-28(43-2)29(27)44-3)38-35-40-31(36)30(48-35)33-39-26(20-47-33)21-11-10-12-22(17-21)37-32(41)34(45-24-13-6-4-7-14-24)46-25-15-8-5-9-16-25/h4-20,34H,36H2,1-3H3,(H,37,41)(H,38,40).

What are the key properties of N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide?

N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide has a molecular weight of 681.80 g/mol, XLogP of 7.71, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-2,2-diphenoxyacetamide is sourced from PubChem (CID 142653534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).