N-(2,3-dioxoazocan-4-yl)-2-[[hydroxy(phenylmethoxy)methyl]amino]-2-thiophen-3-ylacetamide

C21H25N3O5S — CID 138730202

IUPACN-(2,3-dioxoazocan-4-yl)-2-[[hydroxy(phenylmethoxy)methyl]amino]-2-thiophen-3-ylacetamide
SMILESO=C1NCCCCC(NC(=O)C(NC(O)OCc2ccccc2)c2ccsc2)C1=O
InChIInChI=1S/C21H25N3O5S/c25-18-16(8-4-5-10-22-20(18)27)23-19(26)17(15-9-11-30-13-15)24-21(28)29-12-14-6-2-1-3-7-14/h1-3,6-7,9,11,13,16-17,21,24,28H,4-5,8,10,12H2,(H,22,27)(H,23,26)
InChIKeyAKGDEIJUQRPUPZ-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.23
Rot. Bonds8

About N-(2,3-dioxoazocan-4-yl)-2-[[hydroxy(phenylmethoxy)methyl]amino]-2-thiophen-3-ylacetamide

N-(2,3-dioxoazocan-4-yl)-2-[[hydroxy(phenylmethoxy)methyl]amino]-2-thiophen-3-ylacetamide (PubChem CID 138730202) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-(2,3-dioxoazocan-4-yl)-2-[[hydroxy(phenylmethoxy)methyl]amino]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-(2,3-dioxoazocan-4-yl)-2-[[hydroxy(phenylmethoxy)methyl]amino]-2-thiophen-3-ylacetamide
PubChem CID138730202
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-(2,3-dioxoazocan-4-yl)-2-[[hydroxy(phenylmethoxy)methyl]amino]-2-thiophen-3-ylacetamide
SMILESO=C1NCCCCC(NC(=O)C(NC(O)OCc2ccccc2)c2ccsc2)C1=O
InChIInChI=1S/C21H25N3O5S/c25-18-16(8-4-5-10-22-20(18)27)23-19(26)17(15-9-11-30-13-15)24-21(28)29-12-14-6-2-1-3-7-14/h1-3,6-7,9,11,13,16-17,21,24,28H,4-5,8,10,12H2,(H,22,27)(H,23,26)
InChIKeyAKGDEIJUQRPUPZ-UHFFFAOYSA-N
XLogP1.23
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(2,3-dioxoazocan-4-yl)-2-[[hydroxy(phenylmethoxy)methyl]amino]-2-thiophen-3-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate
CID 138730203
benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(2H-tetrazol-5-yl)ethyl]carbamate
CID 138730934
benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(1,3-thiazol-5-yl)ethyl]carbamate
CID 138730930
benzyl N-[1-[(2,3-dioxoazocan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731446
benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335
benzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate
CID 138730876
benzyl N-[2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxo-1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
CID 138730905
benzyl N-[1-[(6,7-dioxo-1-oxa-5-azacyclododec-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138730351
benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731089
benzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731256
benzyl N-[1-[(6,7-dioxo-4,5,8,9,10,11-hexahydrothieno[3,4-c]azecin-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730156
benzyl N-[1-[(4,5-dioxo-1-oxa-6-azacyclododec-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731228

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dioxoazocan-4-yl)-2-[[hydroxy(phenylmethoxy)methyl]amino]-2-thiophen-3-ylacetamide?
The IUPAC name of N-(2,3-dioxoazocan-4-yl)-2-[[hydroxy(phenylmethoxy)methyl]amino]-2-thiophen-3-ylacetamide (CID 138730202) is N-(2,3-dioxoazocan-4-yl)-2-[[hydroxy(phenylmethoxy)methyl]amino]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-(2,3-dioxoazocan-4-yl)-2-[[hydroxy(phenylmethoxy)methyl]amino]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-(2,3-dioxoazocan-4-yl)-2-[[hydroxy(phenylmethoxy)methyl]amino]-2-thiophen-3-ylacetamide is O=C1NCCCCC(NC(=O)C(NC(O)OCc2ccccc2)c2ccsc2)C1=O.
What is the InChIKey of N-(2,3-dioxoazocan-4-yl)-2-[[hydroxy(phenylmethoxy)methyl]amino]-2-thiophen-3-ylacetamide?
The InChIKey is AKGDEIJUQRPUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c25-18-16(8-4-5-10-22-20(18)27)23-19(26)17(15-9-11-30-13-15)24-21(28)29-12-14-6-2-1-3-7-14/h1-3,6-7,9,11,13,16-17,21,24,28H,4-5,8,10,12H2,(H,22,27)(H,23,26).
What are the key properties of N-(2,3-dioxoazocan-4-yl)-2-[[hydroxy(phenylmethoxy)methyl]amino]-2-thiophen-3-ylacetamide?
N-(2,3-dioxoazocan-4-yl)-2-[[hydroxy(phenylmethoxy)methyl]amino]-2-thiophen-3-ylacetamide has a molecular weight of 431.51 g/mol, XLogP of 1.23, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dioxoazocan-4-yl)-2-[[hydroxy(phenylmethoxy)methyl]amino]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 138730202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).