3-[3-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one

C21H23N3O5S — CID 90590574

IUPAC3-[3-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESO=C(CCn1cnc2ccccc2c1=O)N1CCC(S(=O)(=O)Cc2ccco2)CC1
InChIInChI=1S/C21H23N3O5S/c25-20(9-12-24-15-22-19-6-2-1-5-18(19)21(24)26)23-10-7-17(8-11-23)30(27,28)14-16-4-3-13-29-16/h1-6,13,15,17H,7-12,14H2
InChIKeyDSJHXEGZVNDTEM-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.99
Rot. Bonds6

About 3-[3-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one

3-[3-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one (PubChem CID 90590574) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-[3-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[3-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
PubChem CID90590574
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name3-[3-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESO=C(CCn1cnc2ccccc2c1=O)N1CCC(S(=O)(=O)Cc2ccco2)CC1
InChIInChI=1S/C21H23N3O5S/c25-20(9-12-24-15-22-19-6-2-1-5-18(19)21(24)26)23-10-7-17(8-11-23)30(27,28)14-16-4-3-13-29-16/h1-6,13,15,17H,7-12,14H2
InChIKeyDSJHXEGZVNDTEM-UHFFFAOYSA-N
XLogP1.99
TPSA102.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 121152128
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-naphthalen-1-ylpropan-1-one
CID 90590502
3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 4900240
3-(3-oxo-3-piperazin-1-ylpropyl)quinazolin-4-one;hydrochloride
CID 119402237
3-[3-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 119623819
1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one
CID 90590567
3-[3-[4-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 95852150
3-[3-oxo-3-(1,3-thiazolidin-3-yl)propyl]quinazolin-4-one
CID 122332128
3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one
CID 129373882
4-[3-(4-oxoquinazolin-3-yl)propanoyl]morpholine-2-carboxylic acid
CID 119239315
N-cyclopropyl-2-[4-[3-(4-oxoquinazolin-3-yl)propanoyl]piperazin-1-yl]acetamide
CID 55462563

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one?
The IUPAC name of 3-[3-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one (CID 90590574) is 3-[3-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one.
What is the SMILES notation for 3-[3-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one?
The canonical SMILES for 3-[3-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one is O=C(CCn1cnc2ccccc2c1=O)N1CCC(S(=O)(=O)Cc2ccco2)CC1.
What is the InChIKey of 3-[3-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one?
The InChIKey is DSJHXEGZVNDTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c25-20(9-12-24-15-22-19-6-2-1-5-18(19)21(24)26)23-10-7-17(8-11-23)30(27,28)14-16-4-3-13-29-16/h1-6,13,15,17H,7-12,14H2.
What are the key properties of 3-[3-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one?
3-[3-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one has a molecular weight of 429.50 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 90590574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).