2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide

C19H29FN2O3S — CID 87013763

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide
SMILESCCCCCN(Cc1ccc(F)cc1)C(=O)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H29FN2O3S/c1-3-4-5-11-22(13-16-6-8-17(20)9-7-16)19(23)14-21(2)18-10-12-26(24,25)15-18/h6-9,18H,3-5,10-15H2,1-2H3
InChIKeyVFMDTHOTFUXEJK-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.46
Rot. Bonds9

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide

2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide (PubChem CID 87013763) has the molecular formula C19H29FN2O3S and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide
PubChem CID87013763
Molecular FormulaC19H29FN2O3S
Molecular Weight384.52 g/mol
Exact Mass384.19
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide
SMILESCCCCCN(Cc1ccc(F)cc1)C(=O)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H29FN2O3S/c1-3-4-5-11-22(13-16-6-8-17(20)9-7-16)19(23)14-21(2)18-10-12-26(24,25)15-18/h6-9,18H,3-5,10-15H2,1-2H3
InChIKeyVFMDTHOTFUXEJK-UHFFFAOYSA-N
XLogP2.46
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-fluorophenyl)methyl-pentylamino]-2-oxoethyl]cyclopentanecarboxamide
CID 86963688
2-amino-N-[(4-fluorophenyl)methyl]-N-pentylacetamide;hydrochloride
CID 119270984
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 125180022
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 51182965
N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-methylacetamide
CID 113151002
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide
CID 663596
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
CID 18817810
3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
CID 18818150
N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide
CID 108997717
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone
CID 43227373
N-[(4-fluorophenyl)methyl]-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-pentylacetamide
CID 46599435
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40963965

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide (CID 87013763) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide is CCCCCN(Cc1ccc(F)cc1)C(=O)CN(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide?
The InChIKey is VFMDTHOTFUXEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O3S/c1-3-4-5-11-22(13-16-6-8-17(20)9-7-16)19(23)14-21(2)18-10-12-26(24,25)15-18/h6-9,18H,3-5,10-15H2,1-2H3.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide has a molecular weight of 384.52 g/mol, XLogP of 2.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(4-fluorophenyl)methyl]-N-pentylacetamide is sourced from PubChem (CID 87013763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).