N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide

C27H26N4O3S — CID 56601942

About N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 56601942) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
• PubChem CID: 56601942
• Molecular Formula: C27H26N4O3S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.17
• IUPAC Name: N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
• SMILES: Cc1ncc(-c2ccc(C(=O)NCc3cccc(C(=O)Nc4ccc5c(c4)CN(C)CC5)c3)s2)o1
• InChI: InChI=1S/C27H26N4O3S/c1-17-28-15-23(34-17)24-8-9-25(35-24)27(33)29-14-18-4-3-5-20(12-18)26(32)30-22-7-6-19-10-11-31(2)16-21(19)13-22/h3-9,12-13,15H,10-11,14,16H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: IEBAPIOKHHYJGA-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?

The IUPAC name of N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 56601942) is N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide is Cc1ncc(-c2ccc(C(=O)NCc3cccc(C(=O)Nc4ccc5c(c4)CN(C)CC5)c3)s2)o1.

What is the InChIKey of N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?

The InChIKey is IEBAPIOKHHYJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-17-28-15-23(34-17)24-8-9-25(35-24)27(33)29-14-18-4-3-5-20(12-18)26(32)30-22-7-6-19-10-11-31(2)16-21(19)13-22/h3-9,12-13,15H,10-11,14,16H2,1-2H3,(H,29,33)(H,30,32).

What are the key properties of N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide?

N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 486.60 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 56601942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).