2-[3-[(1E,3Z,5Z)-3-aminoocta-1,3,5,7-tetraenyl]-1-(oxan-2-yl)indazol-6-yl]sulfanyl-N-methylbenzamide

C28H30N4O2S — CID 89086517

IUPAC2-[3-[(1E,3Z,5Z)-3-aminoocta-1,3,5,7-tetraenyl]-1-(oxan-2-yl)indazol-6-yl]sulfanyl-N-methylbenzamide
SMILESC=C/C=C\C=C(N)\C=C\c1nn(C2CCCCO2)c2cc(Sc3ccccc3C(=O)NC)ccc12
InChIInChI=1S/C28H30N4O2S/c1-3-4-5-10-20(29)14-17-24-22-16-15-21(35-26-12-7-6-11-23(26)28(33)30-2)19-25(22)32(31-24)27-13-8-9-18-34-27/h3-7,10-12,14-17,19,27H,1,8-9,13,18,29H2,2H3,(H,30,33)/b5-4-,17-14+,20-10-
InChIKeyVLJJJSONFKKMBT-AXFLDUKCSA-N
MW486.64 g/mol
LogP5.84
Rot. Bonds8

About 2-[3-[(1E,3Z,5Z)-3-aminoocta-1,3,5,7-tetraenyl]-1-(oxan-2-yl)indazol-6-yl]sulfanyl-N-methylbenzamide

2-[3-[(1E,3Z,5Z)-3-aminoocta-1,3,5,7-tetraenyl]-1-(oxan-2-yl)indazol-6-yl]sulfanyl-N-methylbenzamide (PubChem CID 89086517) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[3-[(1E,3Z,5Z)-3-aminoocta-1,3,5,7-tetraenyl]-1-(oxan-2-yl)indazol-6-yl]sulfanyl-N-methylbenzamide.

Molecular Properties

Compound Name2-[3-[(1E,3Z,5Z)-3-aminoocta-1,3,5,7-tetraenyl]-1-(oxan-2-yl)indazol-6-yl]sulfanyl-N-methylbenzamide
PubChem CID89086517
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name2-[3-[(1E,3Z,5Z)-3-aminoocta-1,3,5,7-tetraenyl]-1-(oxan-2-yl)indazol-6-yl]sulfanyl-N-methylbenzamide
SMILESC=C/C=C\C=C(N)\C=C\c1nn(C2CCCCO2)c2cc(Sc3ccccc3C(=O)NC)ccc12
InChIInChI=1S/C28H30N4O2S/c1-3-4-5-10-20(29)14-17-24-22-16-15-21(35-26-12-7-6-11-23(26)28(33)30-2)19-25(22)32(31-24)27-13-8-9-18-34-27/h3-7,10-12,14-17,19,27H,1,8-9,13,18,29H2,2H3,(H,30,33)/b5-4-,17-14+,20-10-
InChIKeyVLJJJSONFKKMBT-AXFLDUKCSA-N
XLogP5.84
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[(1E,3Z,5Z)-3-aminoocta-1,3,5,7-tetraenyl]-1-(oxan-2-yl)indazol-6-yl]sulfanyl-N-methylbenzamide 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 2-[3-[(1E,3Z,5Z)-3-aminoocta-1,3,5,7-tetraenyl]-1-(oxan-2-yl)indazol-6-yl]sulfanyl-N-methylbenzamide?
The IUPAC name of 2-[3-[(1E,3Z,5Z)-3-aminoocta-1,3,5,7-tetraenyl]-1-(oxan-2-yl)indazol-6-yl]sulfanyl-N-methylbenzamide (CID 89086517) is 2-[3-[(1E,3Z,5Z)-3-aminoocta-1,3,5,7-tetraenyl]-1-(oxan-2-yl)indazol-6-yl]sulfanyl-N-methylbenzamide.
What is the SMILES notation for 2-[3-[(1E,3Z,5Z)-3-aminoocta-1,3,5,7-tetraenyl]-1-(oxan-2-yl)indazol-6-yl]sulfanyl-N-methylbenzamide?
The canonical SMILES for 2-[3-[(1E,3Z,5Z)-3-aminoocta-1,3,5,7-tetraenyl]-1-(oxan-2-yl)indazol-6-yl]sulfanyl-N-methylbenzamide is C=C/C=C\C=C(N)\C=C\c1nn(C2CCCCO2)c2cc(Sc3ccccc3C(=O)NC)ccc12.
What is the InChIKey of 2-[3-[(1E,3Z,5Z)-3-aminoocta-1,3,5,7-tetraenyl]-1-(oxan-2-yl)indazol-6-yl]sulfanyl-N-methylbenzamide?
The InChIKey is VLJJJSONFKKMBT-AXFLDUKCSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-3-4-5-10-20(29)14-17-24-22-16-15-21(35-26-12-7-6-11-23(26)28(33)30-2)19-25(22)32(31-24)27-13-8-9-18-34-27/h3-7,10-12,14-17,19,27H,1,8-9,13,18,29H2,2H3,(H,30,33)/b5-4-,17-14+,20-10-.
What are the key properties of 2-[3-[(1E,3Z,5Z)-3-aminoocta-1,3,5,7-tetraenyl]-1-(oxan-2-yl)indazol-6-yl]sulfanyl-N-methylbenzamide?
2-[3-[(1E,3Z,5Z)-3-aminoocta-1,3,5,7-tetraenyl]-1-(oxan-2-yl)indazol-6-yl]sulfanyl-N-methylbenzamide has a molecular weight of 486.64 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1E,3Z,5Z)-3-aminoocta-1,3,5,7-tetraenyl]-1-(oxan-2-yl)indazol-6-yl]sulfanyl-N-methylbenzamide is sourced from PubChem (CID 89086517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).