2-ethylhexyl 2-[2-[2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethyl]hydrazinyl]-2-oxoethoxy]benzoate

C32H48N4O5S — CID 43904254

IUPAC2-ethylhexyl 2-[2-[2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCCCC(CC)COC(=O)c1ccccc1OCC(=O)NNCC(=O)Nc1nc2c(s1)CCCCCCCCCC2
InChIInChI=1S/C32H48N4O5S/c1-3-5-16-24(4-2)22-41-31(39)25-17-14-15-19-27(25)40-23-30(38)36-33-21-29(37)35-32-34-26-18-12-10-8-6-7-9-11-13-20-28(26)42-32/h14-15,17,19,24,33H,3-13,16,18,20-23H2,1-2H3,(H,36,38)(H,34,35,37)
InChIKeyCZKCYEXUKGURTJ-UHFFFAOYSA-N
MW600.83 g/mol
LogP6.37
Rot. Bonds14

About 2-ethylhexyl 2-[2-[2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethyl]hydrazinyl]-2-oxoethoxy]benzoate

2-ethylhexyl 2-[2-[2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethyl]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 43904254) has the molecular formula C32H48N4O5S and a molecular weight of 600.83 g/mol. Its IUPAC name is 2-ethylhexyl 2-[2-[2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethyl]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name2-ethylhexyl 2-[2-[2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethyl]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID43904254
Molecular FormulaC32H48N4O5S
Molecular Weight600.83 g/mol
Exact Mass600.33
IUPAC Name2-ethylhexyl 2-[2-[2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCCCC(CC)COC(=O)c1ccccc1OCC(=O)NNCC(=O)Nc1nc2c(s1)CCCCCCCCCC2
InChIInChI=1S/C32H48N4O5S/c1-3-5-16-24(4-2)22-41-31(39)25-17-14-15-19-27(25)40-23-30(38)36-33-21-29(37)35-32-34-26-18-12-10-8-6-7-9-11-13-20-28(26)42-32/h14-15,17,19,24,33H,3-13,16,18,20-23H2,1-2H3,(H,36,38)(H,34,35,37)
InChIKeyCZKCYEXUKGURTJ-UHFFFAOYSA-N
XLogP6.37
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.83
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-ethylhexyl 2-[2-[2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethyl]hydrazinyl]-2-oxoethoxy]benzoate with MolForge

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Related Compounds

[(Z)-hex-3-enyl] 2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethoxy]benzoate
CID 30377287
2-ethylhexyl 2-(2-methylprop-2-enoxy)benzoate
CID 146237456
2-(2-nitrophenoxy)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
CID 26157880
2-(2-cyanophenoxy)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)acetamide
CID 26723131
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
[2-(2-ethylhexoxycarbonyl)phenyl] 2-hydroxybenzoate
CID 146469755
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)pentanamide
CID 33039661
(2S)-2-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)hexanamide
CID 94225182
2-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide
CID 3151966
2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexanamide
CID 54968287
2-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-methylpentanamide
CID 54963199
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-[2-[2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethyl]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of 2-ethylhexyl 2-[2-[2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethyl]hydrazinyl]-2-oxoethoxy]benzoate (CID 43904254) is 2-ethylhexyl 2-[2-[2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethyl]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for 2-ethylhexyl 2-[2-[2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethyl]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for 2-ethylhexyl 2-[2-[2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethyl]hydrazinyl]-2-oxoethoxy]benzoate is CCCCC(CC)COC(=O)c1ccccc1OCC(=O)NNCC(=O)Nc1nc2c(s1)CCCCCCCCCC2.
What is the InChIKey of 2-ethylhexyl 2-[2-[2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethyl]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is CZKCYEXUKGURTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O5S/c1-3-5-16-24(4-2)22-41-31(39)25-17-14-15-19-27(25)40-23-30(38)36-33-21-29(37)35-32-34-26-18-12-10-8-6-7-9-11-13-20-28(26)42-32/h14-15,17,19,24,33H,3-13,16,18,20-23H2,1-2H3,(H,36,38)(H,34,35,37).
What are the key properties of 2-ethylhexyl 2-[2-[2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethyl]hydrazinyl]-2-oxoethoxy]benzoate?
2-ethylhexyl 2-[2-[2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethyl]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 600.83 g/mol, XLogP of 6.37, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-[2-[2-[2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-ylamino)-2-oxoethyl]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 43904254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).