(E)-N-[(1S)-1-[4-(4-formamidophenyl)-5-methyl-1H-imidazol-2-yl]-3-oxo-3-thiomorpholin-4-ylpropyl]-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C29H31N9O3S — CID 89011965

About (E)-N-[(1S)-1-[4-(4-formamidophenyl)-5-methyl-1H-imidazol-2-yl]-3-oxo-3-thiomorpholin-4-ylpropyl]-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(1S)-1-[4-(4-formamidophenyl)-5-methyl-1H-imidazol-2-yl]-3-oxo-3-thiomorpholin-4-ylpropyl]-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 89011965) has the molecular formula C29H31N9O3S and a molecular weight of 585.69 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[4-(4-formamidophenyl)-5-methyl-1H-imidazol-2-yl]-3-oxo-3-thiomorpholin-4-ylpropyl]-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(1S)-1-[4-(4-formamidophenyl)-5-methyl-1H-imidazol-2-yl]-3-oxo-3-thiomorpholin-4-ylpropyl]-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 89011965
• Molecular Formula: C29H31N9O3S
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.23
• IUPAC Name: (E)-N-[(1S)-1-[4-(4-formamidophenyl)-5-methyl-1H-imidazol-2-yl]-3-oxo-3-thiomorpholin-4-ylpropyl]-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: Cc1ccc(-n2cnnn2)c(/C=C/C(=O)N[C@@H](CC(=O)N2CCSCC2)c2nc(-c3ccc(NC=O)cc3)c(C)[nH]2)c1
• InChI: InChI=1S/C29H31N9O3S/c1-19-3-9-25(38-17-31-35-36-38)22(15-19)6-10-26(40)33-24(16-27(41)37-11-13-42-14-12-37)29-32-20(2)28(34-29)21-4-7-23(8-5-21)30-18-39/h3-10,15,17-18,24H,11-14,16H2,1-2H3,(H,30,39)(H,32,34)(H,33,40)/b10-6+/t24-/m0/s1
• InChIKey: BGKJSWPYZJYVIV-VXFXUCHBSA-N
• XLogP: 3.07
• TPSA: 150.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-[4-(4-formamidophenyl)-5-methyl-1H-imidazol-2-yl]-3-oxo-3-thiomorpholin-4-ylpropyl]-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[(1S)-1-[4-(4-formamidophenyl)-5-methyl-1H-imidazol-2-yl]-3-oxo-3-thiomorpholin-4-ylpropyl]-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 89011965) is (E)-N-[(1S)-1-[4-(4-formamidophenyl)-5-methyl-1H-imidazol-2-yl]-3-oxo-3-thiomorpholin-4-ylpropyl]-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(1S)-1-[4-(4-formamidophenyl)-5-methyl-1H-imidazol-2-yl]-3-oxo-3-thiomorpholin-4-ylpropyl]-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(1S)-1-[4-(4-formamidophenyl)-5-methyl-1H-imidazol-2-yl]-3-oxo-3-thiomorpholin-4-ylpropyl]-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide is Cc1ccc(-n2cnnn2)c(/C=C/C(=O)N[C@@H](CC(=O)N2CCSCC2)c2nc(-c3ccc(NC=O)cc3)c(C)[nH]2)c1.

What is the InChIKey of (E)-N-[(1S)-1-[4-(4-formamidophenyl)-5-methyl-1H-imidazol-2-yl]-3-oxo-3-thiomorpholin-4-ylpropyl]-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is BGKJSWPYZJYVIV-VXFXUCHBSA-N. The full InChI is InChI=1S/C29H31N9O3S/c1-19-3-9-25(38-17-31-35-36-38)22(15-19)6-10-26(40)33-24(16-27(41)37-11-13-42-14-12-37)29-32-20(2)28(34-29)21-4-7-23(8-5-21)30-18-39/h3-10,15,17-18,24H,11-14,16H2,1-2H3,(H,30,39)(H,32,34)(H,33,40)/b10-6+/t24-/m0/s1.

What are the key properties of (E)-N-[(1S)-1-[4-(4-formamidophenyl)-5-methyl-1H-imidazol-2-yl]-3-oxo-3-thiomorpholin-4-ylpropyl]-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

(E)-N-[(1S)-1-[4-(4-formamidophenyl)-5-methyl-1H-imidazol-2-yl]-3-oxo-3-thiomorpholin-4-ylpropyl]-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 585.69 g/mol, XLogP of 3.07, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(1S)-1-[4-(4-formamidophenyl)-5-methyl-1H-imidazol-2-yl]-3-oxo-3-thiomorpholin-4-ylpropyl]-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 89011965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).