1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl 3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-methylcyclopentane-1-carboximidothioate

C29H35N5O4S2 — CID 144630866

About 1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl 3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-methylcyclopentane-1-carboximidothioate

1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl 3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-methylcyclopentane-1-carboximidothioate (PubChem CID 144630866) has the molecular formula C29H35N5O4S2 and a molecular weight of 581.76 g/mol. Its IUPAC name is 1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl 3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-methylcyclopentane-1-carboximidothioate.

Molecular Properties

• Compound Name: 1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl 3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-methylcyclopentane-1-carboximidothioate
• PubChem CID: 144630866
• Molecular Formula: C29H35N5O4S2
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.21
• IUPAC Name: 1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl 3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-methylcyclopentane-1-carboximidothioate
• SMILES: C/N=C(\SC(C)NC(=O)Cc1ccc(OC)cc1)C1CCC(c2nnc(NC(=O)Cc3ccc(OC)cc3)s2)C1
• InChI: InChI=1S/C29H35N5O4S2/c1-18(31-25(35)15-19-5-11-23(37-3)12-6-19)39-27(30-2)21-9-10-22(17-21)28-33-34-29(40-28)32-26(36)16-20-7-13-24(38-4)14-8-20/h5-8,11-14,18,21-22H,9-10,15-17H2,1-4H3,(H,31,35)(H,32,34,36)/b30-27-
• InChIKey: JEYDXKGNCUBFOL-IKPAITLHSA-N
• XLogP: 5.09
• TPSA: 114.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl 3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-methylcyclopentane-1-carboximidothioate?

The IUPAC name of 1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl 3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-methylcyclopentane-1-carboximidothioate (CID 144630866) is 1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl 3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-methylcyclopentane-1-carboximidothioate.

What is the SMILES notation for 1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl 3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-methylcyclopentane-1-carboximidothioate?

The canonical SMILES for 1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl 3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-methylcyclopentane-1-carboximidothioate is C/N=C(\SC(C)NC(=O)Cc1ccc(OC)cc1)C1CCC(c2nnc(NC(=O)Cc3ccc(OC)cc3)s2)C1.

What is the InChIKey of 1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl 3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-methylcyclopentane-1-carboximidothioate?

The InChIKey is JEYDXKGNCUBFOL-IKPAITLHSA-N. The full InChI is InChI=1S/C29H35N5O4S2/c1-18(31-25(35)15-19-5-11-23(37-3)12-6-19)39-27(30-2)21-9-10-22(17-21)28-33-34-29(40-28)32-26(36)16-20-7-13-24(38-4)14-8-20/h5-8,11-14,18,21-22H,9-10,15-17H2,1-4H3,(H,31,35)(H,32,34,36)/b30-27-.

What are the key properties of 1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl 3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-methylcyclopentane-1-carboximidothioate?

1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl 3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-methylcyclopentane-1-carboximidothioate has a molecular weight of 581.76 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(4-methoxyphenyl)acetyl]amino]ethyl 3-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-methylcyclopentane-1-carboximidothioate is sourced from PubChem (CID 144630866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).