2-[2-(azepan-1-yl)anilino]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

C19H29N3O3S — CID 37220494

IUPAC2-[2-(azepan-1-yl)anilino]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@]1(NC(=O)CNc2ccccc2N2CCCCCC2)CCS(=O)(=O)C1
InChIInChI=1S/C19H29N3O3S/c1-19(10-13-26(24,25)15-19)21-18(23)14-20-16-8-4-5-9-17(16)22-11-6-2-3-7-12-22/h4-5,8-9,20H,2-3,6-7,10-15H2,1H3,(H,21,23)/t19-/m0/s1
InChIKeyJMAYRKNOCPOLCA-IBGZPJMESA-N
MW379.53 g/mol
LogP2.17
Rot. Bonds5

About 2-[2-(azepan-1-yl)anilino]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

2-[2-(azepan-1-yl)anilino]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 37220494) 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-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)anilino]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
PubChem CID37220494
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name2-[2-(azepan-1-yl)anilino]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@]1(NC(=O)CNc2ccccc2N2CCCCCC2)CCS(=O)(=O)C1
InChIInChI=1S/C19H29N3O3S/c1-19(10-13-26(24,25)15-19)21-18(23)14-20-16-8-4-5-9-17(16)22-11-6-2-3-7-12-22/h4-5,8-9,20H,2-3,6-7,10-15H2,1H3,(H,21,23)/t19-/m0/s1
InChIKeyJMAYRKNOCPOLCA-IBGZPJMESA-N
XLogP2.17
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)acetamide
CID 92764547
2-[2-(azepan-1-yl)anilino]-N-(tert-butylcarbamoyl)acetamide
CID 36588357
2-(2-piperidin-1-ylanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 9100126
2-[2-(azepan-1-yl)anilino]-N-cyclopropylacetamide
CID 25349530
2-[2-(azepan-1-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 42891319
2-(benzhydrylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 46603209
N-benzhydryl-2-(2-piperidin-1-ylanilino)acetamide
CID 9324469
N-naphthalen-2-yl-2-(2-piperidin-1-ylanilino)acetamide
CID 9100114
N-(2-methyl-4-nitrophenyl)-2-(2-piperidin-1-ylanilino)acetamide
CID 24511146
2-(tert-butylamino)-N-(2-piperidin-1-ylphenyl)acetamide
CID 78987037
N-(2-piperidin-1-ylphenyl)propanamide
CID 960826
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(2-piperidin-1-ylanilino)acetamide
CID 24511149

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)anilino]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[2-(azepan-1-yl)anilino]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (CID 37220494) is 2-[2-(azepan-1-yl)anilino]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[2-(azepan-1-yl)anilino]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[2-(azepan-1-yl)anilino]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is C[C@]1(NC(=O)CNc2ccccc2N2CCCCCC2)CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-(azepan-1-yl)anilino]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is JMAYRKNOCPOLCA-IBGZPJMESA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-19(10-13-26(24,25)15-19)21-18(23)14-20-16-8-4-5-9-17(16)22-11-6-2-3-7-12-22/h4-5,8-9,20H,2-3,6-7,10-15H2,1H3,(H,21,23)/t19-/m0/s1.
What are the key properties of 2-[2-(azepan-1-yl)anilino]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
2-[2-(azepan-1-yl)anilino]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 379.53 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)anilino]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 37220494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).