1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylethanone

C23H24FN3OS — CID 7123557

IUPAC1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylethanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nc(-c2ccccc2)nc2ccc(F)cc12
InChIInChI=1S/C23H24FN3OS/c1-15-7-6-8-16(2)27(15)21(28)14-29-23-19-13-18(24)11-12-20(19)25-22(26-23)17-9-4-3-5-10-17/h3-5,9-13,15-16H,6-8,14H2,1-2H3/t15-,16-/m1/s1
InChIKeyPWESAGWCPCQBCM-HZPDHXFCSA-N
MW409.53 g/mol
LogP5.32
Rot. Bonds4

About 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylethanone

1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylethanone (PubChem CID 7123557) has the molecular formula C23H24FN3OS and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylethanone
PubChem CID7123557
Molecular FormulaC23H24FN3OS
Molecular Weight409.53 g/mol
Exact Mass409.16
IUPAC Name1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylethanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nc(-c2ccccc2)nc2ccc(F)cc12
InChIInChI=1S/C23H24FN3OS/c1-15-7-6-8-16(2)27(15)21(28)14-29-23-19-13-18(24)11-12-20(19)25-22(26-23)17-9-4-3-5-10-17/h3-5,9-13,15-16H,6-8,14H2,1-2H3/t15-,16-/m1/s1
InChIKeyPWESAGWCPCQBCM-HZPDHXFCSA-N
XLogP5.32
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylethanone with MolForge

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Related Compounds

2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid
CID 1136287
N'-[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]-3-methylbenzohydrazide
CID 1167934
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanyl-N-prop-2-enylacetamide
CID 3808223
N-(2,3-dichlorophenyl)-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3166645
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 863275
N-(3-chloro-4-methylphenyl)-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3136401
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone
CID 7421071
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355289
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-(phenoxymethyl)quinazolin-4-yl]sulfanylethanone
CID 7421075
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355287
1-(2,6-dimethylpiperidin-1-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 112783039
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 7447796

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylethanone?
The IUPAC name of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylethanone (CID 7123557) is 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylethanone is C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nc(-c2ccccc2)nc2ccc(F)cc12.
What is the InChIKey of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylethanone?
The InChIKey is PWESAGWCPCQBCM-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H24FN3OS/c1-15-7-6-8-16(2)27(15)21(28)14-29-23-19-13-18(24)11-12-20(19)25-22(26-23)17-9-4-3-5-10-17/h3-5,9-13,15-16H,6-8,14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylethanone?
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylethanone has a molecular weight of 409.53 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylethanone is sourced from PubChem (CID 7123557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).