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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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-oxobutanamide
CID 55736187
N-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]cyclopropanecarboxamide
CID 25276476
4-amino-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride
CID 119844974
2-methyl-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]propanamide
CID 47288928
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 42489231
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide
CID 55972021
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide
CID 119844949
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]butanamide
CID 55868982
N-[3-[4-[(2-methylpiperidin-1-yl)methyl]anilino]-3-oxopropyl]naphthalene-2-carboxamide
CID 55736297
(2S)-2-amino-3,3-dimethyl-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]butanamide
CID 119844945
2-amino-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride
CID 119946474
N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 55736251

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).