benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate

C21H23N3O5S — CID 138730203

IUPACbenzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate
SMILESO=C(NC(C(=O)NC1CCCCNC(=O)C1=O)c1ccsc1)OCc1ccccc1
InChIInChI=1S/C21H23N3O5S/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/h1-3,6-7,9,11,13,16-17H,4-5,8,10,12H2,(H,22,27)(H,23,26)(H,24,28)
InChIKeyJKPCZNATKLVRKK-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.07
Rot. Bonds6

About benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate

benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate (PubChem CID 138730203) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate
PubChem CID138730203
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Namebenzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate
SMILESO=C(NC(C(=O)NC1CCCCNC(=O)C1=O)c1ccsc1)OCc1ccccc1
InChIInChI=1S/C21H23N3O5S/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/h1-3,6-7,9,11,13,16-17H,4-5,8,10,12H2,(H,22,27)(H,23,26)(H,24,28)
InChIKeyJKPCZNATKLVRKK-UHFFFAOYSA-N
XLogP2.07
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dioxoazocan-4-yl)-2-[[hydroxy(phenylmethoxy)methyl]amino]-2-thiophen-3-ylacetamide
CID 138730202
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-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate
CID 138730876
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-[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-[(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-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267835
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate?
The IUPAC name of benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate (CID 138730203) is benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate is O=C(NC(C(=O)NC1CCCCNC(=O)C1=O)c1ccsc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate?
The InChIKey is JKPCZNATKLVRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/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/h1-3,6-7,9,11,13,16-17H,4-5,8,10,12H2,(H,22,27)(H,23,26)(H,24,28).
What are the key properties of benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate?
benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate has a molecular weight of 429.50 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate is sourced from PubChem (CID 138730203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).