2-[1-[4-[[5-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyrrolidin-3-yl]propanamide

C27H34N4O4S — CID 174461827

About 2-[1-[4-[[5-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyrrolidin-3-yl]propanamide

2-[1-[4-[[5-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyrrolidin-3-yl]propanamide (PubChem CID 174461827) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is 2-[1-[4-[[5-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyrrolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 2-[1-[4-[[5-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyrrolidin-3-yl]propanamide
• PubChem CID: 174461827
• Molecular Formula: C27H34N4O4S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.23
• IUPAC Name: 2-[1-[4-[[5-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyrrolidin-3-yl]propanamide
• SMILES: COc1ccc(C2=NN(Cc3ccc(N4CCC(C(C)C(N)=O)C4)cc3)C(=O)SC2)cc1OC(C)C
• InChI: InChI=1S/C27H34N4O4S/c1-17(2)35-25-13-20(7-10-24(25)34-4)23-16-36-27(33)31(29-23)14-19-5-8-22(9-6-19)30-12-11-21(15-30)18(3)26(28)32/h5-10,13,17-18,21H,11-12,14-16H2,1-4H3,(H2,28,32)
• InChIKey: MHHKBDFTNRHUGS-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 97.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[5-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyrrolidin-3-yl]propanamide?

The IUPAC name of 2-[1-[4-[[5-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyrrolidin-3-yl]propanamide (CID 174461827) is 2-[1-[4-[[5-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyrrolidin-3-yl]propanamide.

What is the SMILES notation for 2-[1-[4-[[5-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyrrolidin-3-yl]propanamide?

The canonical SMILES for 2-[1-[4-[[5-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyrrolidin-3-yl]propanamide is COc1ccc(C2=NN(Cc3ccc(N4CCC(C(C)C(N)=O)C4)cc3)C(=O)SC2)cc1OC(C)C.

What is the InChIKey of 2-[1-[4-[[5-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyrrolidin-3-yl]propanamide?

The InChIKey is MHHKBDFTNRHUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-17(2)35-25-13-20(7-10-24(25)34-4)23-16-36-27(33)31(29-23)14-19-5-8-22(9-6-19)30-12-11-21(15-30)18(3)26(28)32/h5-10,13,17-18,21H,11-12,14-16H2,1-4H3,(H2,28,32).

What are the key properties of 2-[1-[4-[[5-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyrrolidin-3-yl]propanamide?

2-[1-[4-[[5-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyrrolidin-3-yl]propanamide has a molecular weight of 510.66 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[[5-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 174461827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).