N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide

C15H22N2O3S — CID 109019597

IUPACN-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide
SMILESCc1cccc(CNCCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H22N2O3S/c1-12-3-2-4-13(9-12)10-16-7-5-15(18)17-14-6-8-21(19,20)11-14/h2-4,9,14,16H,5-8,10-11H2,1H3,(H,17,18)
InChIKeyRGALWXBFGFMVBP-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.78
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide

N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide (PubChem CID 109019597) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide
PubChem CID109019597
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide
SMILESCc1cccc(CNCCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H22N2O3S/c1-12-3-2-4-13(9-12)10-16-7-5-15(18)17-14-6-8-21(19,20)11-14/h2-4,9,14,16H,5-8,10-11H2,1H3,(H,17,18)
InChIKeyRGALWXBFGFMVBP-UHFFFAOYSA-N
XLogP0.78
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide
CID 108996740
N-cyclopentyl-3-[(3-methylphenyl)methylamino]propanamide
CID 109013435
N-cyclohexyl-3-[(3-methylphenyl)methylamino]propanamide
CID 109013960
N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023628
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 110673351
3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109021800
N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109023938
6-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097427
1-N-(1,1-dioxothiolan-3-yl)-2-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135309
N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide
CID 46558987
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[(3-methylphenyl)methyl]amino]acetamide
CID 26512857
N-(1,1-dioxothiolan-3-yl)-5-[(3-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109232371

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide (CID 109019597) is N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide is Cc1cccc(CNCCC(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide?
The InChIKey is RGALWXBFGFMVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-12-3-2-4-13(9-12)10-16-7-5-15(18)17-14-6-8-21(19,20)11-14/h2-4,9,14,16H,5-8,10-11H2,1H3,(H,17,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide has a molecular weight of 310.42 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide is sourced from PubChem (CID 109019597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).