N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide

C25H32N2O3S — CID 55869752

IUPACN-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)Nc2ccc(CN3CCCCC3C)cc2)s1
InChIInChI=1S/C25H32N2O3S/c1-18-5-3-4-16-27(18)17-20-7-9-21(10-8-20)26-25(30)15-12-22(28)11-13-23(29)24-14-6-19(2)31-24/h6-10,14,18H,3-5,11-13,15-17H2,1-2H3,(H,26,30)
InChIKeyYQNYRQMUOZCESX-UHFFFAOYSA-N
MW440.61 g/mol
LogP5.38
Rot. Bonds10

About N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide

N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide (PubChem CID 55869752) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide.

Molecular Properties

Compound NameN-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
PubChem CID55869752
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC NameN-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
SMILESCc1ccc(C(=O)CCC(=O)CCC(=O)Nc2ccc(CN3CCCCC3C)cc2)s1
InChIInChI=1S/C25H32N2O3S/c1-18-5-3-4-16-27(18)17-20-7-9-21(10-8-20)26-25(30)15-12-22(28)11-13-23(29)24-14-6-19(2)31-24/h6-10,14,18H,3-5,11-13,15-17H2,1-2H3,(H,26,30)
InChIKeyYQNYRQMUOZCESX-UHFFFAOYSA-N
XLogP5.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The IUPAC name of N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide (CID 55869752) is N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide.
What is the SMILES notation for N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The canonical SMILES for N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide is Cc1ccc(C(=O)CCC(=O)CCC(=O)Nc2ccc(CN3CCCCC3C)cc2)s1.
What is the InChIKey of N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
The InChIKey is YQNYRQMUOZCESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-18-5-3-4-16-27(18)17-20-7-9-21(10-8-20)26-25(30)15-12-22(28)11-13-23(29)24-14-6-19(2)31-24/h6-10,14,18H,3-5,11-13,15-17H2,1-2H3,(H,26,30).
What are the key properties of N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide?
N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide has a molecular weight of 440.61 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide is sourced from PubChem (CID 55869752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).