2-[2-(azepan-1-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C19H29N3O3S — CID 42891319

IUPAC2-[2-(azepan-1-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CNc1ccccc1N1CCCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H29N3O3S/c1-21(16-10-13-26(24,25)15-16)19(23)14-20-17-8-4-5-9-18(17)22-11-6-2-3-7-12-22/h4-5,8-9,16,20H,2-3,6-7,10-15H2,1H3
InChIKeyMFOLXLKSNRLQRM-UHFFFAOYSA-N
MW379.53 g/mol
LogP2.12
Rot. Bonds5

About 2-[2-(azepan-1-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-[2-(azepan-1-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 42891319) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID42891319
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name2-[2-(azepan-1-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CNc1ccccc1N1CCCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H29N3O3S/c1-21(16-10-13-26(24,25)15-16)19(23)14-20-17-8-4-5-9-18(17)22-11-6-2-3-7-12-22/h4-5,8-9,16,20H,2-3,6-7,10-15H2,1H3
InChIKeyMFOLXLKSNRLQRM-UHFFFAOYSA-N
XLogP2.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[2-(2,2,2-trifluoroethoxy)anilino]acetamide
CID 46551960
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 24674316
2-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001910
N-(4-chlorophenyl)-2-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]benzamide
CID 46700598
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109026675
2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001942
2-[2-(azepan-1-yl)anilino]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 37220494
2-[2-(azepan-1-yl)anilino]-N-cyclopropylacetamide
CID 25349530
N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
CID 108949225
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 124730939
methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-4-fluorobenzoate
CID 43052619
2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 96520981

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[2-(azepan-1-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 42891319) is 2-[2-(azepan-1-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[2-(azepan-1-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[2-(azepan-1-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)CNc1ccccc1N1CCCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-(azepan-1-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is MFOLXLKSNRLQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-21(16-10-13-26(24,25)15-16)19(23)14-20-17-8-4-5-9-18(17)22-11-6-2-3-7-12-22/h4-5,8-9,16,20H,2-3,6-7,10-15H2,1H3.
What are the key properties of 2-[2-(azepan-1-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[2-(azepan-1-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 379.53 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 42891319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).