3-[(7-amino-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-methylidene-1,3-benzoxazole-6-sulfonamide

C25H25FN4O3S — CID 144616532

IUPAC3-[(7-amino-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-methylidene-1,3-benzoxazole-6-sulfonamide
SMILESC=C1Oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(C)cc2N1Cc1cccc2c1CC(N)CC2
InChIInChI=1S/C25H25FN4O3S/c1-15-11-21-22(13-23(15)34(31,32)29-25-8-4-7-24(26)28-25)33-16(2)30(21)14-18-6-3-5-17-9-10-19(27)12-20(17)18/h3-8,11,13,19H,2,9-10,12,14,27H2,1H3,(H,28,29)
InChIKeyYICSQXKETSDCEF-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.02
Rot. Bonds5

About 3-[(7-amino-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-methylidene-1,3-benzoxazole-6-sulfonamide

3-[(7-amino-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-methylidene-1,3-benzoxazole-6-sulfonamide (PubChem CID 144616532) has the molecular formula C25H25FN4O3S and a molecular weight of 480.57 g/mol. Its IUPAC name is 3-[(7-amino-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-methylidene-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(7-amino-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-methylidene-1,3-benzoxazole-6-sulfonamide
PubChem CID144616532
Molecular FormulaC25H25FN4O3S
Molecular Weight480.57 g/mol
Exact Mass480.16
IUPAC Name3-[(7-amino-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-methylidene-1,3-benzoxazole-6-sulfonamide
SMILESC=C1Oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(C)cc2N1Cc1cccc2c1CC(N)CC2
InChIInChI=1S/C25H25FN4O3S/c1-15-11-21-22(13-23(15)34(31,32)29-25-8-4-7-24(26)28-25)33-16(2)30(21)14-18-6-3-5-17-9-10-19(27)12-20(17)18/h3-8,11,13,19H,2,9-10,12,14,27H2,1H3,(H,28,29)
InChIKeyYICSQXKETSDCEF-UHFFFAOYSA-N
XLogP4.02
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[(7-amino-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-methylidene-1,3-benzoxazole-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(7-amino-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-methylidene-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-[(7-amino-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-methylidene-1,3-benzoxazole-6-sulfonamide (CID 144616532) is 3-[(7-amino-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-methylidene-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-[(7-amino-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-methylidene-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-[(7-amino-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-methylidene-1,3-benzoxazole-6-sulfonamide is C=C1Oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(C)cc2N1Cc1cccc2c1CC(N)CC2.
What is the InChIKey of 3-[(7-amino-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-methylidene-1,3-benzoxazole-6-sulfonamide?
The InChIKey is YICSQXKETSDCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S/c1-15-11-21-22(13-23(15)34(31,32)29-25-8-4-7-24(26)28-25)33-16(2)30(21)14-18-6-3-5-17-9-10-19(27)12-20(17)18/h3-8,11,13,19H,2,9-10,12,14,27H2,1H3,(H,28,29).
What are the key properties of 3-[(7-amino-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-methylidene-1,3-benzoxazole-6-sulfonamide?
3-[(7-amino-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-methylidene-1,3-benzoxazole-6-sulfonamide has a molecular weight of 480.57 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-amino-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-N-(6-fluoro-2-pyridinyl)-5-methyl-2-methylidene-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 144616532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).