N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-3-methylthiophene-2-carboxamide

C28H26FN3O4S — CID 28641198

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-3-methylthiophene-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-3-methylthiophene-2-carboxamide (PubChem CID 28641198) has the molecular formula C28H26FN3O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-3-methylthiophene-2-carboxamide
• PubChem CID: 28641198
• Molecular Formula: C28H26FN3O4S
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.16
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-3-methylthiophene-2-carboxamide
• SMILES: Cc1ccsc1C(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(F)cc2nc1N1CCOCC1
• InChI: InChI=1S/C28H26FN3O4S/c1-18-6-11-37-26(18)28(33)32(15-19-2-5-24-25(12-19)36-17-35-24)16-21-13-20-3-4-22(29)14-23(20)30-27(21)31-7-9-34-10-8-31/h2-6,11-14H,7-10,15-17H2,1H3
• InChIKey: PTBSNCMIXDGOEX-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-3-methylthiophene-2-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-3-methylthiophene-2-carboxamide (CID 28641198) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-3-methylthiophene-2-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-3-methylthiophene-2-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(F)cc2nc1N1CCOCC1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-3-methylthiophene-2-carboxamide?

The InChIKey is PTBSNCMIXDGOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4S/c1-18-6-11-37-26(18)28(33)32(15-19-2-5-24-25(12-19)36-17-35-24)16-21-13-20-3-4-22(29)14-23(20)30-27(21)31-7-9-34-10-8-31/h2-6,11-14H,7-10,15-17H2,1H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-3-methylthiophene-2-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-3-methylthiophene-2-carboxamide has a molecular weight of 519.60 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 28641198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).