2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C20H30N4O7S — CID 138730374

IUPAC2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOCCOCCOC(=O)NC(C(=O)NC1Cc2ncsc2CCNC(=O)C1=O)C(C)C
InChIInChI=1S/C20H30N4O7S/c1-12(2)16(24-20(28)31-9-8-30-7-6-29-3)18(26)23-14-10-13-15(32-11-22-13)4-5-21-19(27)17(14)25/h11-12,14,16H,4-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,28)
InChIKeyOISJJTOIIYGUMW-UHFFFAOYSA-N
MW470.55 g/mol
LogP-0.17
Rot. Bonds10

About 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138730374) has the molecular formula C20H30N4O7S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID138730374
Molecular FormulaC20H30N4O7S
Molecular Weight470.55 g/mol
Exact Mass470.18
IUPAC Name2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOCCOCCOC(=O)NC(C(=O)NC1Cc2ncsc2CCNC(=O)C1=O)C(C)C
InChIInChI=1S/C20H30N4O7S/c1-12(2)16(24-20(28)31-9-8-30-7-6-29-3)18(26)23-14-10-13-15(32-11-22-13)4-5-21-19(27)17(14)25/h11-12,14,16H,4-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,28)
InChIKeyOISJJTOIIYGUMW-UHFFFAOYSA-N
XLogP-0.17
TPSA144.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

2-(2-methoxyethoxy)ethyl N-[1-[(6,7-dioxo-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[4,5-c]azonin-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730345
2,2-dimethylpropyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,3]thiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730462
2-(2-methoxyethoxy)ethyl N-[1-[(6,7-dioxo-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonin-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730694
2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[4,5-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731001
2,2-dimethylpropyl N-[1-[(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731192
2-(2-methoxyethoxy)ethyl N-[1-(6,7-dioxo-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonin-8-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 147516456
2-(2-methoxyethoxy)ethyl N-[1-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[4,5-d]azonin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 149521136
2-(2-methoxyethoxy)ethyl N-[1-(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 157918072
2,2-dimethylpropyl N-[1-(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 158829022
2-(2-methoxyethoxy)ethyl N-[1-(6,7-dioxo-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[4,5-c]azonin-8-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 161894932
2,2-dimethylpropyl N-[1-(6,7-dioxo-14-thia-5,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-8-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 161986634
tert-butyl N-[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamate
CID 169193517

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138730374) is 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is COCCOCCOC(=O)NC(C(=O)NC1Cc2ncsc2CCNC(=O)C1=O)C(C)C.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OISJJTOIIYGUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O7S/c1-12(2)16(24-20(28)31-9-8-30-7-6-29-3)18(26)23-14-10-13-15(32-11-22-13)4-5-21-19(27)17(14)25/h11-12,14,16H,4-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,28).
What are the key properties of 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 470.55 g/mol, XLogP of -0.17, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-5,6,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-d]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138730374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).