4-(5-methylthiophen-2-yl)-4-oxo-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]butanamide

C21H33N2O2S+ — CID 9112477

IUPAC4-(5-methylthiophen-2-yl)-4-oxo-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]butanamide
SMILESCc1ccc(C(=O)CCC(=O)NCC2([NH+]3CCCCC3)CCCCC2)s1
InChIInChI=1S/C21H32N2O2S/c1-17-8-10-19(26-17)18(24)9-11-20(25)22-16-21(12-4-2-5-13-21)23-14-6-3-7-15-23/h8,10H,2-7,9,11-16H2,1H3,(H,22,25)/p+1
InChIKeyWVQORQXMJKRBEK-UHFFFAOYSA-O
MW377.57 g/mol
LogP2.91
Rot. Bonds7

About 4-(5-methylthiophen-2-yl)-4-oxo-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]butanamide

4-(5-methylthiophen-2-yl)-4-oxo-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]butanamide (PubChem CID 9112477) has the molecular formula C21H33N2O2S+ and a molecular weight of 377.57 g/mol. Its IUPAC name is 4-(5-methylthiophen-2-yl)-4-oxo-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]butanamide.

Molecular Properties

Compound Name4-(5-methylthiophen-2-yl)-4-oxo-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]butanamide
PubChem CID9112477
Molecular FormulaC21H33N2O2S+
Molecular Weight377.57 g/mol
Exact Mass377.23
IUPAC Name4-(5-methylthiophen-2-yl)-4-oxo-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]butanamide
SMILESCc1ccc(C(=O)CCC(=O)NCC2([NH+]3CCCCC3)CCCCC2)s1
InChIInChI=1S/C21H32N2O2S/c1-17-8-10-19(26-17)18(24)9-11-20(25)22-16-21(12-4-2-5-13-21)23-14-6-3-7-15-23/h8,10H,2-7,9,11-16H2,1H3,(H,22,25)/p+1
InChIKeyWVQORQXMJKRBEK-UHFFFAOYSA-O
XLogP2.91
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(5-methylthiophen-2-yl)-4-oxo-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]butanamide with MolForge

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Related Compounds

4-(5-methylthiophen-2-yl)-4-oxo-N-[(1-phenylcyclobutyl)methyl]butanamide
CID 18139455
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 55629089
N-cyclohexyl-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18108619
2-(2-methylphenyl)sulfanyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]acetamide
CID 2481504
N-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 115362304
4-(5-methylthiophen-2-yl)-4-oxo-N-(2-piperidin-1-ylphenyl)butanamide
CID 39759961
N-(4-methylcyclohexyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18106461
N-(5-methyl-2-pyridinyl)-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18106816
ethyl 2-[(1-piperidin-1-ium-1-ylcyclohexyl)methylcarbamoylamino]acetate
CID 7991963
2-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]cyclopentane-1-carboxylic acid
CID 167843165
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]acetamide
CID 7930145
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 24640133

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylthiophen-2-yl)-4-oxo-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]butanamide?
The IUPAC name of 4-(5-methylthiophen-2-yl)-4-oxo-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]butanamide (CID 9112477) is 4-(5-methylthiophen-2-yl)-4-oxo-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]butanamide.
What is the SMILES notation for 4-(5-methylthiophen-2-yl)-4-oxo-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]butanamide?
The canonical SMILES for 4-(5-methylthiophen-2-yl)-4-oxo-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]butanamide is Cc1ccc(C(=O)CCC(=O)NCC2([NH+]3CCCCC3)CCCCC2)s1.
What is the InChIKey of 4-(5-methylthiophen-2-yl)-4-oxo-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]butanamide?
The InChIKey is WVQORQXMJKRBEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H32N2O2S/c1-17-8-10-19(26-17)18(24)9-11-20(25)22-16-21(12-4-2-5-13-21)23-14-6-3-7-15-23/h8,10H,2-7,9,11-16H2,1H3,(H,22,25)/p+1.
What are the key properties of 4-(5-methylthiophen-2-yl)-4-oxo-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]butanamide?
4-(5-methylthiophen-2-yl)-4-oxo-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]butanamide has a molecular weight of 377.57 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiophen-2-yl)-4-oxo-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]butanamide is sourced from PubChem (CID 9112477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).