N-butyl-N-ethyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide

C22H32N4O4S — CID 3459171

IUPACN-butyl-N-ethyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide
SMILESCCCCN(CC)C(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O
InChIInChI=1S/C22H32N4O4S/c1-4-6-11-24(5-2)21(27)15-25-16-23-20-8-7-18(14-19(20)22(25)28)31(29,30)26-12-9-17(3)10-13-26/h7-8,14,16-17H,4-6,9-13,15H2,1-3H3
InChIKeyJFKAAQYJJDTQBW-UHFFFAOYSA-N
MW448.59 g/mol
LogP2.47
Rot. Bonds8

About N-butyl-N-ethyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide

N-butyl-N-ethyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide (PubChem CID 3459171) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-butyl-N-ethyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide
PubChem CID3459171
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC NameN-butyl-N-ethyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide
SMILESCCCCN(CC)C(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O
InChIInChI=1S/C22H32N4O4S/c1-4-6-11-24(5-2)21(27)15-25-16-23-20-8-7-18(14-19(20)22(25)28)31(29,30)26-12-9-17(3)10-13-26/h7-8,14,16-17H,4-6,9-13,15H2,1-3H3
InChIKeyJFKAAQYJJDTQBW-UHFFFAOYSA-N
XLogP2.47
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide?
The IUPAC name of N-butyl-N-ethyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide (CID 3459171) is N-butyl-N-ethyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide.
What is the SMILES notation for N-butyl-N-ethyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide?
The canonical SMILES for N-butyl-N-ethyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide is CCCCN(CC)C(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O.
What is the InChIKey of N-butyl-N-ethyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide?
The InChIKey is JFKAAQYJJDTQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-4-6-11-24(5-2)21(27)15-25-16-23-20-8-7-18(14-19(20)22(25)28)31(29,30)26-12-9-17(3)10-13-26/h7-8,14,16-17H,4-6,9-13,15H2,1-3H3.
What are the key properties of N-butyl-N-ethyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide?
N-butyl-N-ethyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide has a molecular weight of 448.59 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetamide is sourced from PubChem (CID 3459171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).