N-(1-benzylpiperidin-4-yl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide

C32H35FN4O2S — CID 42740318

IUPACN-(1-benzylpiperidin-4-yl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
SMILESCCCCC(Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H35FN4O2S/c1-2-3-13-29(30(38)34-25-18-20-36(21-19-25)22-23-9-5-4-6-10-23)40-32-35-28-12-8-7-11-27(28)31(39)37(32)26-16-14-24(33)15-17-26/h4-12,14-17,25,29H,2-3,13,18-22H2,1H3,(H,34,38)
InChIKeySKBIIWDHQUPDDR-UHFFFAOYSA-N
MW558.72 g/mol
LogP5.96
Rot. Bonds10

About N-(1-benzylpiperidin-4-yl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide

N-(1-benzylpiperidin-4-yl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide (PubChem CID 42740318) has the molecular formula C32H35FN4O2S and a molecular weight of 558.72 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
PubChem CID42740318
Molecular FormulaC32H35FN4O2S
Molecular Weight558.72 g/mol
Exact Mass558.25
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
SMILESCCCCC(Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H35FN4O2S/c1-2-3-13-29(30(38)34-25-18-20-36(21-19-25)22-23-9-5-4-6-10-23)40-32-35-28-12-8-7-11-27(28)31(39)37(32)26-16-14-24(33)15-17-26/h4-12,14-17,25,29H,2-3,13,18-22H2,1H3,(H,34,38)
InChIKeySKBIIWDHQUPDDR-UHFFFAOYSA-N
XLogP5.96
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide (CID 42740318) is N-(1-benzylpiperidin-4-yl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide is CCCCC(Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide?
The InChIKey is SKBIIWDHQUPDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O2S/c1-2-3-13-29(30(38)34-25-18-20-36(21-19-25)22-23-9-5-4-6-10-23)40-32-35-28-12-8-7-11-27(28)31(39)37(32)26-16-14-24(33)15-17-26/h4-12,14-17,25,29H,2-3,13,18-22H2,1H3,(H,34,38).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide?
N-(1-benzylpiperidin-4-yl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide has a molecular weight of 558.72 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide is sourced from PubChem (CID 42740318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).