3-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfonyl)phenyl]propanamide

C31H27N5O6S3 — CID 50877132

IUPAC3-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfonyl)phenyl]propanamide
SMILESO=C(CCSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)o1)Nc1ccc(S(=O)(=O)c2nccs2)cc1
InChIInChI=1S/C31H27N5O6S3/c37-25(33-21-11-13-22(14-12-21)45(40,41)31-32-16-19-44-31)15-18-43-30-35-34-26(42-30)10-2-1-3-17-36-28(38)23-8-4-6-20-7-5-9-24(27(20)23)29(36)39/h4-9,11-14,16,19H,1-3,10,15,17-18H2,(H,33,37)
InChIKeyLXGXKNPXSNKNTE-UHFFFAOYSA-N
MW661.79 g/mol
LogP5.64
Rot. Bonds13

About 3-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfonyl)phenyl]propanamide

3-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfonyl)phenyl]propanamide (PubChem CID 50877132) has the molecular formula C31H27N5O6S3 and a molecular weight of 661.79 g/mol. Its IUPAC name is 3-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfonyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfonyl)phenyl]propanamide
PubChem CID50877132
Molecular FormulaC31H27N5O6S3
Molecular Weight661.79 g/mol
Exact Mass661.11
IUPAC Name3-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfonyl)phenyl]propanamide
SMILESO=C(CCSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)o1)Nc1ccc(S(=O)(=O)c2nccs2)cc1
InChIInChI=1S/C31H27N5O6S3/c37-25(33-21-11-13-22(14-12-21)45(40,41)31-32-16-19-44-31)15-18-43-30-35-34-26(42-30)10-2-1-3-17-36-28(38)23-8-4-6-20-7-5-9-24(27(20)23)29(36)39/h4-9,11-14,16,19H,1-3,10,15,17-18H2,(H,33,37)
InChIKeyLXGXKNPXSNKNTE-UHFFFAOYSA-N
XLogP5.64
TPSA152.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.79
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfonyl)phenyl]propanamide?
The IUPAC name of 3-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfonyl)phenyl]propanamide (CID 50877132) is 3-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfonyl)phenyl]propanamide.
What is the SMILES notation for 3-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfonyl)phenyl]propanamide?
The canonical SMILES for 3-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfonyl)phenyl]propanamide is O=C(CCSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)o1)Nc1ccc(S(=O)(=O)c2nccs2)cc1.
What is the InChIKey of 3-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfonyl)phenyl]propanamide?
The InChIKey is LXGXKNPXSNKNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O6S3/c37-25(33-21-11-13-22(14-12-21)45(40,41)31-32-16-19-44-31)15-18-43-30-35-34-26(42-30)10-2-1-3-17-36-28(38)23-8-4-6-20-7-5-9-24(27(20)23)29(36)39/h4-9,11-14,16,19H,1-3,10,15,17-18H2,(H,33,37).
What are the key properties of 3-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfonyl)phenyl]propanamide?
3-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfonyl)phenyl]propanamide has a molecular weight of 661.79 g/mol, XLogP of 5.64, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfonyl)phenyl]propanamide is sourced from PubChem (CID 50877132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).