benzyl N-[2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxo-1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate

C17H18N6O5 — CID 138730905

IUPACbenzyl N-[2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxo-1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
SMILESO=C(NC(C(=O)NC1CCNC(=O)C1=O)c1ncn[nH]1)OCc1ccccc1
InChIInChI=1S/C17H18N6O5/c24-13-11(6-7-18-16(13)26)21-15(25)12(14-19-9-20-23-14)22-17(27)28-8-10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2,(H,18,26)(H,21,25)(H,22,27)(H,19,20,23)
InChIKeyDQNLZPLTDGRBLD-UHFFFAOYSA-N
MW386.37 g/mol
LogP-0.65
Rot. Bonds6

About benzyl N-[2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxo-1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate

benzyl N-[2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxo-1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate (PubChem CID 138730905) has the molecular formula C17H18N6O5 and a molecular weight of 386.37 g/mol. Its IUPAC name is benzyl N-[2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxo-1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxo-1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
PubChem CID138730905
Molecular FormulaC17H18N6O5
Molecular Weight386.37 g/mol
Exact Mass386.13
IUPAC Namebenzyl N-[2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxo-1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
SMILESO=C(NC(C(=O)NC1CCNC(=O)C1=O)c1ncn[nH]1)OCc1ccccc1
InChIInChI=1S/C17H18N6O5/c24-13-11(6-7-18-16(13)26)21-15(25)12(14-19-9-20-23-14)22-17(27)28-8-10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2,(H,18,26)(H,21,25)(H,22,27)(H,19,20,23)
InChIKeyDQNLZPLTDGRBLD-UHFFFAOYSA-N
XLogP-0.65
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate
CID 138730876
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-thiophen-3-ylethyl]carbamate
CID 138730203
benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(1,3-thiazol-5-yl)ethyl]carbamate
CID 138730930
benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335
benzyl N-[1-[(2,3-dioxoazocan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731446
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-[(4,5-dioxo-1,6,11,12-tetrazabicyclo[7.2.1]dodeca-9(12),10-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730485
benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydrooxadiazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731011
benzyl N-[1-[(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,2]oxazolo[4,5-d]azecin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731047

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxo-1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxo-1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate (CID 138730905) is benzyl N-[2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxo-1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxo-1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxo-1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate is O=C(NC(C(=O)NC1CCNC(=O)C1=O)c1ncn[nH]1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxo-1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate?
The InChIKey is DQNLZPLTDGRBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O5/c24-13-11(6-7-18-16(13)26)21-15(25)12(14-19-9-20-23-14)22-17(27)28-8-10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2,(H,18,26)(H,21,25)(H,22,27)(H,19,20,23).
What are the key properties of benzyl N-[2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxo-1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate?
benzyl N-[2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxo-1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate has a molecular weight of 386.37 g/mol, XLogP of -0.65, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxo-1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate is sourced from PubChem (CID 138730905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).