2-(3-ethyl-2-piperidin-1-yl-4H-quinazolin-4-yl)-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide

C30H34FN5O3S — CID 44568140

IUPAC2-(3-ethyl-2-piperidin-1-yl-4H-quinazolin-4-yl)-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide
SMILESCCN1C(N2CCCCC2)=Nc2ccccc2C1CC(=O)NCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H34FN5O3S/c1-2-36-28(26-8-4-5-9-27(26)33-30(36)35-18-6-3-7-19-35)20-29(37)32-21-22-10-14-24(15-11-22)34-40(38,39)25-16-12-23(31)13-17-25/h4-5,8-17,28,34H,2-3,6-7,18-21H2,1H3,(H,32,37)
InChIKeyPEIFDCMYVCGNKX-UHFFFAOYSA-N
MW563.70 g/mol
LogP5.18
Rot. Bonds8

About 2-(3-ethyl-2-piperidin-1-yl-4H-quinazolin-4-yl)-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide

2-(3-ethyl-2-piperidin-1-yl-4H-quinazolin-4-yl)-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide (PubChem CID 44568140) has the molecular formula C30H34FN5O3S and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-(3-ethyl-2-piperidin-1-yl-4H-quinazolin-4-yl)-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-ethyl-2-piperidin-1-yl-4H-quinazolin-4-yl)-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide
PubChem CID44568140
Molecular FormulaC30H34FN5O3S
Molecular Weight563.70 g/mol
Exact Mass563.24
IUPAC Name2-(3-ethyl-2-piperidin-1-yl-4H-quinazolin-4-yl)-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide
SMILESCCN1C(N2CCCCC2)=Nc2ccccc2C1CC(=O)NCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H34FN5O3S/c1-2-36-28(26-8-4-5-9-27(26)33-30(36)35-18-6-3-7-19-35)20-29(37)32-21-22-10-14-24(15-11-22)34-40(38,39)25-16-12-23(31)13-17-25/h4-5,8-17,28,34H,2-3,6-7,18-21H2,1H3,(H,32,37)
InChIKeyPEIFDCMYVCGNKX-UHFFFAOYSA-N
XLogP5.18
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-2-piperidin-1-yl-4H-quinazolin-4-yl)-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide?
The IUPAC name of 2-(3-ethyl-2-piperidin-1-yl-4H-quinazolin-4-yl)-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide (CID 44568140) is 2-(3-ethyl-2-piperidin-1-yl-4H-quinazolin-4-yl)-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3-ethyl-2-piperidin-1-yl-4H-quinazolin-4-yl)-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide?
The canonical SMILES for 2-(3-ethyl-2-piperidin-1-yl-4H-quinazolin-4-yl)-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide is CCN1C(N2CCCCC2)=Nc2ccccc2C1CC(=O)NCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(3-ethyl-2-piperidin-1-yl-4H-quinazolin-4-yl)-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide?
The InChIKey is PEIFDCMYVCGNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O3S/c1-2-36-28(26-8-4-5-9-27(26)33-30(36)35-18-6-3-7-19-35)20-29(37)32-21-22-10-14-24(15-11-22)34-40(38,39)25-16-12-23(31)13-17-25/h4-5,8-17,28,34H,2-3,6-7,18-21H2,1H3,(H,32,37).
What are the key properties of 2-(3-ethyl-2-piperidin-1-yl-4H-quinazolin-4-yl)-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide?
2-(3-ethyl-2-piperidin-1-yl-4H-quinazolin-4-yl)-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide has a molecular weight of 563.70 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2-piperidin-1-yl-4H-quinazolin-4-yl)-N-[[4-[(4-fluorophenyl)sulfonylamino]phenyl]methyl]acetamide is sourced from PubChem (CID 44568140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).