N-[2-[5-methyl-4-[[methyl-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide

C28H30N4O2S — CID 42396982

About N-[2-[5-methyl-4-[[methyl-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide

N-[2-[5-methyl-4-[[methyl-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide (PubChem CID 42396982) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-[2-[5-methyl-4-[[methyl-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[5-methyl-4-[[methyl-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide
• PubChem CID: 42396982
• Molecular Formula: C28H30N4O2S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.21
• IUPAC Name: N-[2-[5-methyl-4-[[methyl-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide
• SMILES: Cc1oc(-c2ccccc2NC(=O)c2ccsc2)nc1CN(C)Cc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C28H30N4O2S/c1-19-25(17-31(2)16-20-10-11-26-21(15-20)7-6-13-32(26)3)30-28(34-19)23-8-4-5-9-24(23)29-27(33)22-12-14-35-18-22/h4-5,8-12,14-15,18H,6-7,13,16-17H2,1-3H3,(H,29,33)
• InChIKey: MGHZJWOMCXUJAE-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-methyl-4-[[methyl-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide?

The IUPAC name of N-[2-[5-methyl-4-[[methyl-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide (CID 42396982) is N-[2-[5-methyl-4-[[methyl-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide.

What is the SMILES notation for N-[2-[5-methyl-4-[[methyl-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide?

The canonical SMILES for N-[2-[5-methyl-4-[[methyl-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide is Cc1oc(-c2ccccc2NC(=O)c2ccsc2)nc1CN(C)Cc1ccc2c(c1)CCCN2C.

What is the InChIKey of N-[2-[5-methyl-4-[[methyl-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide?

The InChIKey is MGHZJWOMCXUJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-19-25(17-31(2)16-20-10-11-26-21(15-20)7-6-13-32(26)3)30-28(34-19)23-8-4-5-9-24(23)29-27(33)22-12-14-35-18-22/h4-5,8-12,14-15,18H,6-7,13,16-17H2,1-3H3,(H,29,33).

What are the key properties of N-[2-[5-methyl-4-[[methyl-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide?

N-[2-[5-methyl-4-[[methyl-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-methyl-4-[[methyl-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 42396982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).