2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide

C20H21FN4O2S — CID 5142318

IUPAC2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc(Nc2ccc(F)cc2)c2ccccc2n1
InChIInChI=1S/C20H21FN4O2S/c1-27-12-4-11-22-18(26)13-28-20-24-17-6-3-2-5-16(17)19(25-20)23-15-9-7-14(21)8-10-15/h2-3,5-10H,4,11-13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyPOSNWEXHPFBLEG-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.76
Rot. Bonds9

About 2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide

2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (PubChem CID 5142318) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
PubChem CID5142318
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc(Nc2ccc(F)cc2)c2ccccc2n1
InChIInChI=1S/C20H21FN4O2S/c1-27-12-4-11-22-18(26)13-28-20-24-17-6-3-2-5-16(17)19(25-20)23-15-9-7-14(21)8-10-15/h2-3,5-10H,4,11-13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyPOSNWEXHPFBLEG-UHFFFAOYSA-N
XLogP3.76
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.76
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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Related Compounds

N-(3-methoxypropyl)-2-[4-(2-phenylethylamino)quinazolin-2-yl]sulfanylacetamide
CID 3630954
N-(4-ethoxyphenyl)-2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanylacetamide
CID 5142311
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 7835808
2-(4-anilinoquinazolin-2-yl)sulfanylacetamide
CID 7404920
2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 20852085
2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 4112498
2-[4-(1,3-benzodioxol-5-ylamino)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 3496271
2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2084922
2-[4-(3,4-difluoroanilino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 4301486
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-(2-bromophenyl)acetamide
CID 164617835
N-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-amine
CID 5142315
2-[2-(4-bromophenyl)quinazolin-4-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 41193420

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (CID 5142318) is 2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nc(Nc2ccc(F)cc2)c2ccccc2n1.
What is the InChIKey of 2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The InChIKey is POSNWEXHPFBLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-27-12-4-11-22-18(26)13-28-20-24-17-6-3-2-5-16(17)19(25-20)23-15-9-7-14(21)8-10-15/h2-3,5-10H,4,11-13H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of 2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide has a molecular weight of 400.48 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 5142318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).