3-methyl-4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yl-1,3-dihydro-2,1-benzoxazole-4-carbonyl]amino]methyl]benzoic acid

C32H26N2O4S — CID 176771533

IUPAC3-methyl-4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yl-1,3-dihydro-2,1-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1CNC(=O)c1cc(-c2ccsc2)cc2c1C(Cc1ccc3ccccc3c1)ON2
InChIInChI=1S/C32H26N2O4S/c1-19-12-23(32(36)37)8-9-24(19)17-33-31(35)27-15-26(25-10-11-39-18-25)16-28-30(27)29(38-34-28)14-20-6-7-21-4-2-3-5-22(21)13-20/h2-13,15-16,18,29,34H,14,17H2,1H3,(H,33,35)(H,36,37)
InChIKeyRQIXLIZQFJXEDX-UHFFFAOYSA-N
MW534.64 g/mol
LogP7.15
Rot. Bonds7

About 3-methyl-4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yl-1,3-dihydro-2,1-benzoxazole-4-carbonyl]amino]methyl]benzoic acid

3-methyl-4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yl-1,3-dihydro-2,1-benzoxazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 176771533) has the molecular formula C32H26N2O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 3-methyl-4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yl-1,3-dihydro-2,1-benzoxazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yl-1,3-dihydro-2,1-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
PubChem CID176771533
Molecular FormulaC32H26N2O4S
Molecular Weight534.64 g/mol
Exact Mass534.16
IUPAC Name3-methyl-4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yl-1,3-dihydro-2,1-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1CNC(=O)c1cc(-c2ccsc2)cc2c1C(Cc1ccc3ccccc3c1)ON2
InChIInChI=1S/C32H26N2O4S/c1-19-12-23(32(36)37)8-9-24(19)17-33-31(35)27-15-26(25-10-11-39-18-25)16-28-30(27)29(38-34-28)14-20-6-7-21-4-2-3-5-22(21)13-20/h2-13,15-16,18,29,34H,14,17H2,1H3,(H,33,35)(H,36,37)
InChIKeyRQIXLIZQFJXEDX-UHFFFAOYSA-N
XLogP7.15
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-methyl-4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yl-1,3-dihydro-2,1-benzoxazole-4-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[1-(naphthalen-2-ylmethyl)-5-thiophen-3-ylindole-7-carbonyl]amino]methyl]benzoic acid
CID 176773199
4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-ylpyrazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid
CID 176771481
4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid
CID 176772050
3-(benzamidomethyl)-4-methylbenzoic acid
CID 178053095
N-[(2-thiophen-3-yl-3-pyridinyl)methyl]naphthalene-2-carboxamide
CID 121177783
4-[[[2-(naphthalene-2-carbonylamino)benzoyl]amino]methyl]benzoic acid
CID 90656007
2,4,6-trimethyl-N-[(2-thiophen-3-ylphenyl)methyl]benzamide
CID 90596839
4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772710
4-[[[3-(naphthalen-2-ylmethyl)-6-phenyl-1,2-benzothiazole-4-carbonyl]amino]methyl]benzoic acid
CID 176773308
5-bromo-N-[(2-thiophen-3-ylphenyl)methyl]furan-2-carboxamide
CID 90597008
N-(naphthalen-2-ylmethyl)benzamide
CID 47161333
3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 114485600

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yl-1,3-dihydro-2,1-benzoxazole-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-methyl-4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yl-1,3-dihydro-2,1-benzoxazole-4-carbonyl]amino]methyl]benzoic acid (CID 176771533) is 3-methyl-4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yl-1,3-dihydro-2,1-benzoxazole-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yl-1,3-dihydro-2,1-benzoxazole-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yl-1,3-dihydro-2,1-benzoxazole-4-carbonyl]amino]methyl]benzoic acid is Cc1cc(C(=O)O)ccc1CNC(=O)c1cc(-c2ccsc2)cc2c1C(Cc1ccc3ccccc3c1)ON2.
What is the InChIKey of 3-methyl-4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yl-1,3-dihydro-2,1-benzoxazole-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is RQIXLIZQFJXEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O4S/c1-19-12-23(32(36)37)8-9-24(19)17-33-31(35)27-15-26(25-10-11-39-18-25)16-28-30(27)29(38-34-28)14-20-6-7-21-4-2-3-5-22(21)13-20/h2-13,15-16,18,29,34H,14,17H2,1H3,(H,33,35)(H,36,37).
What are the key properties of 3-methyl-4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yl-1,3-dihydro-2,1-benzoxazole-4-carbonyl]amino]methyl]benzoic acid?
3-methyl-4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yl-1,3-dihydro-2,1-benzoxazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 534.64 g/mol, XLogP of 7.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yl-1,3-dihydro-2,1-benzoxazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176771533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).