5-chloro-N-[[3-[2-[2-methoxyethyl(methyl)amino]-4-(piperidine-1-carboximidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

C25H32ClN5O3S — CID 90777494

About 5-chloro-N-[[3-[2-[2-methoxyethyl(methyl)amino]-4-(piperidine-1-carboximidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[3-[2-[2-methoxyethyl(methyl)amino]-4-(piperidine-1-carboximidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 90777494) has the molecular formula C25H32ClN5O3S and a molecular weight of 518.08 g/mol. Its IUPAC name is 5-chloro-N-[[3-[2-[2-methoxyethyl(methyl)amino]-4-(piperidine-1-carboximidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[3-[2-[2-methoxyethyl(methyl)amino]-4-(piperidine-1-carboximidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 90777494
• Molecular Formula: C25H32ClN5O3S
• Molecular Weight: 518.08 g/mol
• Exact Mass: 517.19
• IUPAC Name: 5-chloro-N-[[3-[2-[2-methoxyethyl(methyl)amino]-4-(piperidine-1-carboximidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
• SMILES: [H]/N=C(/c1ccc(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)c(N(C)CCOC)c1)N1CCCCC1
• InChI: InChI=1S/C25H32ClN5O3S/c1-30(12-13-33-2)21-14-17(24(27)31-10-4-3-5-11-31)6-7-19(21)20-15-18(34-29-20)16-28-25(32)22-8-9-23(26)35-22/h6-9,14-15,18,27,29H,3-5,10-13,16H2,1-2H3,(H,28,32)/b27-24-
• InChIKey: XRFBLJAVZRPXFM-PNHLSOANSA-N
• XLogP: 3.97
• TPSA: 89.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.08
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-[2-[2-methoxyethyl(methyl)amino]-4-(piperidine-1-carboximidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[[3-[2-[2-methoxyethyl(methyl)amino]-4-(piperidine-1-carboximidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (CID 90777494) is 5-chloro-N-[[3-[2-[2-methoxyethyl(methyl)amino]-4-(piperidine-1-carboximidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[[3-[2-[2-methoxyethyl(methyl)amino]-4-(piperidine-1-carboximidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[[3-[2-[2-methoxyethyl(methyl)amino]-4-(piperidine-1-carboximidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is [H]/N=C(/c1ccc(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)c(N(C)CCOC)c1)N1CCCCC1.

What is the InChIKey of 5-chloro-N-[[3-[2-[2-methoxyethyl(methyl)amino]-4-(piperidine-1-carboximidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?

The InChIKey is XRFBLJAVZRPXFM-PNHLSOANSA-N. The full InChI is InChI=1S/C25H32ClN5O3S/c1-30(12-13-33-2)21-14-17(24(27)31-10-4-3-5-11-31)6-7-19(21)20-15-18(34-29-20)16-28-25(32)22-8-9-23(26)35-22/h6-9,14-15,18,27,29H,3-5,10-13,16H2,1-2H3,(H,28,32)/b27-24-.

What are the key properties of 5-chloro-N-[[3-[2-[2-methoxyethyl(methyl)amino]-4-(piperidine-1-carboximidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?

5-chloro-N-[[3-[2-[2-methoxyethyl(methyl)amino]-4-(piperidine-1-carboximidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 518.08 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[3-[2-[2-methoxyethyl(methyl)amino]-4-(piperidine-1-carboximidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 90777494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).