N-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide

C17H25NO3S — CID 50970251

IUPACN-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide
SMILESCCCCN(Cc1sccc1C)C(=O)CCC1CCOC1=O
InChIInChI=1S/C17H25NO3S/c1-3-4-9-18(12-15-13(2)8-11-22-15)16(19)6-5-14-7-10-21-17(14)20/h8,11,14H,3-7,9-10,12H2,1-2H3
InChIKeyTVNMUCAHNHMDSN-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.53
Rot. Bonds8

About N-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide

N-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide (PubChem CID 50970251) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is N-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide.

Molecular Properties

Compound NameN-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide
PubChem CID50970251
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC NameN-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide
SMILESCCCCN(Cc1sccc1C)C(=O)CCC1CCOC1=O
InChIInChI=1S/C17H25NO3S/c1-3-4-9-18(12-15-13(2)8-11-22-15)16(19)6-5-14-7-10-21-17(14)20/h8,11,14H,3-7,9-10,12H2,1-2H3
InChIKeyTVNMUCAHNHMDSN-UHFFFAOYSA-N
XLogP3.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
CID 50950173
N-methyl-N-[(3-methylthiophen-2-yl)methyl]butanamide
CID 60651297
N-butyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 70782852
N-(1,3-benzodioxol-5-ylmethyl)-2-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3657187
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-(oxolan-2-ylmethyl)propanamide
CID 3892822
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butylfuran-2-carboxamide
CID 4046332
N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]nonanamide
CID 4690899
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
CID 5220571
N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5034344
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 50975572
4-bromo-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40850953
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)pentanamide
CID 5058188

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide?
The IUPAC name of N-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide (CID 50970251) is N-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide.
What is the SMILES notation for N-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide?
The canonical SMILES for N-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide is CCCCN(Cc1sccc1C)C(=O)CCC1CCOC1=O.
What is the InChIKey of N-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide?
The InChIKey is TVNMUCAHNHMDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-3-4-9-18(12-15-13(2)8-11-22-15)16(19)6-5-14-7-10-21-17(14)20/h8,11,14H,3-7,9-10,12H2,1-2H3.
What are the key properties of N-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide?
N-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide has a molecular weight of 323.46 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxooxolan-3-yl)propanamide is sourced from PubChem (CID 50970251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).