6-[2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide

C23H22FN5O3S2 — CID 55490910

IUPAC6-[2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
SMILESNC(=O)CCCCCn1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nc2ccccc2c1=O
InChIInChI=1S/C23H22FN5O3S2/c24-14-9-10-17-18(12-14)34-22(26-17)28-20(31)13-33-23-27-16-7-4-3-6-15(16)21(32)29(23)11-5-1-2-8-19(25)30/h3-4,6-7,9-10,12H,1-2,5,8,11,13H2,(H2,25,30)(H,26,28,31)
InChIKeyCUUKVGAYPVOQKO-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.92
Rot. Bonds10

About 6-[2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide

6-[2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide (PubChem CID 55490910) has the molecular formula C23H22FN5O3S2 and a molecular weight of 499.59 g/mol. Its IUPAC name is 6-[2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide.

Molecular Properties

Compound Name6-[2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
PubChem CID55490910
Molecular FormulaC23H22FN5O3S2
Molecular Weight499.59 g/mol
Exact Mass499.11
IUPAC Name6-[2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
SMILESNC(=O)CCCCCn1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nc2ccccc2c1=O
InChIInChI=1S/C23H22FN5O3S2/c24-14-9-10-17-18(12-14)34-22(26-17)28-20(31)13-33-23-27-16-7-4-3-6-15(16)21(32)29(23)11-5-1-2-8-19(25)30/h3-4,6-7,9-10,12H,1-2,5,8,11,13H2,(H2,25,30)(H,26,28,31)
InChIKeyCUUKVGAYPVOQKO-UHFFFAOYSA-N
XLogP3.92
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 24523623
6-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
CID 55473521
3-[3-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 36884241
6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
CID 55427442
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8787341
N-(3-fluorophenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575276
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 42982369
N-(2,4-difluorophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329888
3-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl-dimethylazanium
CID 7582870
methyl 3-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 18776453
2-benzylsulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 963436
tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 55473137

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide?
The IUPAC name of 6-[2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide (CID 55490910) is 6-[2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide.
What is the SMILES notation for 6-[2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide?
The canonical SMILES for 6-[2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide is NC(=O)CCCCCn1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nc2ccccc2c1=O.
What is the InChIKey of 6-[2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide?
The InChIKey is CUUKVGAYPVOQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3S2/c24-14-9-10-17-18(12-14)34-22(26-17)28-20(31)13-33-23-27-16-7-4-3-6-15(16)21(32)29(23)11-5-1-2-8-19(25)30/h3-4,6-7,9-10,12H,1-2,5,8,11,13H2,(H2,25,30)(H,26,28,31).
What are the key properties of 6-[2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide?
6-[2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide has a molecular weight of 499.59 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide is sourced from PubChem (CID 55490910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).