3-[4-(dimethylcarbamoyl)-3-fluorophenyl]-3-[4-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid

C27H31FN4O3S — CID 134499676

IUPAC3-[4-(dimethylcarbamoyl)-3-fluorophenyl]-3-[4-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid
SMILESCN(C)C(=O)c1ccc(C(CC(=O)O)c2nc(CCCCC3CCc4cccnc4N3)cs2)cc1F
InChIInChI=1S/C27H31FN4O3S/c1-32(2)27(35)21-12-10-18(14-23(21)28)22(15-24(33)34)26-31-20(16-36-26)8-4-3-7-19-11-9-17-6-5-13-29-25(17)30-19/h5-6,10,12-14,16,19,22H,3-4,7-9,11,15H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyISYWRCAYGCAVDF-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.13
Rot. Bonds10

About 3-[4-(dimethylcarbamoyl)-3-fluorophenyl]-3-[4-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid

3-[4-(dimethylcarbamoyl)-3-fluorophenyl]-3-[4-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid (PubChem CID 134499676) has the molecular formula C27H31FN4O3S and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-[4-(dimethylcarbamoyl)-3-fluorophenyl]-3-[4-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(dimethylcarbamoyl)-3-fluorophenyl]-3-[4-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid
PubChem CID134499676
Molecular FormulaC27H31FN4O3S
Molecular Weight510.64 g/mol
Exact Mass510.21
IUPAC Name3-[4-(dimethylcarbamoyl)-3-fluorophenyl]-3-[4-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid
SMILESCN(C)C(=O)c1ccc(C(CC(=O)O)c2nc(CCCCC3CCc4cccnc4N3)cs2)cc1F
InChIInChI=1S/C27H31FN4O3S/c1-32(2)27(35)21-12-10-18(14-23(21)28)22(15-24(33)34)26-31-20(16-36-26)8-4-3-7-19-11-9-17-6-5-13-29-25(17)30-19/h5-6,10,12-14,16,19,22H,3-4,7-9,11,15H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyISYWRCAYGCAVDF-UHFFFAOYSA-N
XLogP5.13
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylcarbamoyl)-3-fluorophenyl]-3-[4-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid?
The IUPAC name of 3-[4-(dimethylcarbamoyl)-3-fluorophenyl]-3-[4-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid (CID 134499676) is 3-[4-(dimethylcarbamoyl)-3-fluorophenyl]-3-[4-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(dimethylcarbamoyl)-3-fluorophenyl]-3-[4-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(dimethylcarbamoyl)-3-fluorophenyl]-3-[4-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid is CN(C)C(=O)c1ccc(C(CC(=O)O)c2nc(CCCCC3CCc4cccnc4N3)cs2)cc1F.
What is the InChIKey of 3-[4-(dimethylcarbamoyl)-3-fluorophenyl]-3-[4-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid?
The InChIKey is ISYWRCAYGCAVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3S/c1-32(2)27(35)21-12-10-18(14-23(21)28)22(15-24(33)34)26-31-20(16-36-26)8-4-3-7-19-11-9-17-6-5-13-29-25(17)30-19/h5-6,10,12-14,16,19,22H,3-4,7-9,11,15H2,1-2H3,(H,29,30)(H,33,34).
What are the key properties of 3-[4-(dimethylcarbamoyl)-3-fluorophenyl]-3-[4-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid?
3-[4-(dimethylcarbamoyl)-3-fluorophenyl]-3-[4-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid has a molecular weight of 510.64 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylcarbamoyl)-3-fluorophenyl]-3-[4-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid is sourced from PubChem (CID 134499676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).