N-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide

C22H34N4O3S — CID 22108504

IUPACN-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C2CCS(=O)(=O)C2)CC1)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C22H34N4O3S/c27-22(17-24-12-14-26(15-13-24)21-9-16-30(28,29)18-21)23-19-5-7-20(8-6-19)25-10-3-1-2-4-11-25/h5-8,21H,1-4,9-18H2,(H,23,27)
InChIKeyAMYOMSURQYRFNS-UHFFFAOYSA-N
MW434.61 g/mol
LogP1.81
Rot. Bonds5

About N-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide

N-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide (PubChem CID 22108504) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide
PubChem CID22108504
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC NameN-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C2CCS(=O)(=O)C2)CC1)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C22H34N4O3S/c27-22(17-24-12-14-26(15-13-24)21-9-16-30(28,29)18-21)23-19-5-7-20(8-6-19)25-10-3-1-2-4-11-25/h5-8,21H,1-4,9-18H2,(H,23,27)
InChIKeyAMYOMSURQYRFNS-UHFFFAOYSA-N
XLogP1.81
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 42335959
2-(8-azabicyclo[3.2.1]octan-8-yl)-N-[4-(azepan-1-yl)phenyl]acetamide
CID 166024724
2-(4-methylpiperidin-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 8543875
N-[4-(azepan-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 1460513
(3R)-1,1-dioxo-N-(4-piperidin-1-ylphenyl)thiolane-3-carboxamide
CID 40952898
N-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide
CID 112840363
methyl 1-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]piperidine-4-carboxylate
CID 8591015
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 51199480
2-(4-formylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 108995838
4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid
CID 52983630
2-[[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 30633399
N-[4-(1,4-oxazepan-4-yl)phenyl]-2-piperidin-1-ylacetamide
CID 155391873

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide (CID 22108504) is N-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide is O=C(CN1CCN(C2CCS(=O)(=O)C2)CC1)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide?
The InChIKey is AMYOMSURQYRFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3S/c27-22(17-24-12-14-26(15-13-24)21-9-16-30(28,29)18-21)23-19-5-7-20(8-6-19)25-10-3-1-2-4-11-25/h5-8,21H,1-4,9-18H2,(H,23,27).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide?
N-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide has a molecular weight of 434.61 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 22108504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).