N-[4-[[(6R)-5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide

C29H32N4O5S — CID 175240725

About N-[4-[[(6R)-5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide

N-[4-[[(6R)-5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide (PubChem CID 175240725) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is N-[4-[[(6R)-5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[(6R)-5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
• PubChem CID: 175240725
• Molecular Formula: C29H32N4O5S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.21
• IUPAC Name: N-[4-[[(6R)-5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
• SMILES: CC[C@H]1SC(C=O)N(Cc2ccc(NC(=O)c3cnco3)cc2)N=C1c1ccc(OC)c(OC2CCCC2)c1
• InChI: InChI=1S/C29H32N4O5S/c1-3-26-28(20-10-13-23(36-2)24(14-20)38-22-6-4-5-7-22)32-33(27(17-34)39-26)16-19-8-11-21(12-9-19)31-29(35)25-15-30-18-37-25/h8-15,17-18,22,26-27H,3-7,16H2,1-2H3,(H,31,35)/t26-,27?/m1/s1
• InChIKey: UTADLVSKGXSZLQ-AVJYQCBHSA-N
• XLogP: 5.51
• TPSA: 106.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(6R)-5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[4-[[(6R)-5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide (CID 175240725) is N-[4-[[(6R)-5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[4-[[(6R)-5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[4-[[(6R)-5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide is CC[C@H]1SC(C=O)N(Cc2ccc(NC(=O)c3cnco3)cc2)N=C1c1ccc(OC)c(OC2CCCC2)c1.

What is the InChIKey of N-[4-[[(6R)-5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide?

The InChIKey is UTADLVSKGXSZLQ-AVJYQCBHSA-N. The full InChI is InChI=1S/C29H32N4O5S/c1-3-26-28(20-10-13-23(36-2)24(14-20)38-22-6-4-5-7-22)32-33(27(17-34)39-26)16-19-8-11-21(12-9-19)31-29(35)25-15-30-18-37-25/h8-15,17-18,22,26-27H,3-7,16H2,1-2H3,(H,31,35)/t26-,27?/m1/s1.

What are the key properties of N-[4-[[(6R)-5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide?

N-[4-[[(6R)-5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide has a molecular weight of 548.67 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(6R)-5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 175240725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).