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

C26H24N4O3S — CID 56601742

IUPACN-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)s4)c3)cc2C1
InChIInChI=1S/C26H24N4O3S/c1-30-10-9-18-5-6-21(12-20(18)15-30)29-25(31)19-4-2-3-17(11-19)13-28-26(32)24-8-7-23(34-24)22-14-27-16-33-22/h2-8,11-12,14,16H,9-10,13,15H2,1H3,(H,28,32)(H,29,31)
InChIKeyKUJQYRUNVOEVTK-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.57
Rot. Bonds6

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

N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 56601742) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
PubChem CID56601742
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC NameN-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)s4)c3)cc2C1
InChIInChI=1S/C26H24N4O3S/c1-30-10-9-18-5-6-21(12-20(18)15-30)29-25(31)19-4-2-3-17(11-19)13-28-26(32)24-8-7-23(34-24)22-14-27-16-33-22/h2-8,11-12,14,16H,9-10,13,15H2,1H3,(H,28,32)(H,29,31)
InChIKeyKUJQYRUNVOEVTK-UHFFFAOYSA-N
XLogP4.57
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(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-(1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 56601742) is N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(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-(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-(1,3-oxazol-5-yl)thiophene-2-carboxamide is CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4ccc(-c5cnco5)s4)c3)cc2C1.
What is the InChIKey of N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The InChIKey is KUJQYRUNVOEVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-30-10-9-18-5-6-21(12-20(18)15-30)29-25(31)19-4-2-3-17(11-19)13-28-26(32)24-8-7-23(34-24)22-14-27-16-33-22/h2-8,11-12,14,16H,9-10,13,15H2,1H3,(H,28,32)(H,29,31).
What are the key properties of N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 4.57, 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-(1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 56601742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).