2-[2-[2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C19H27N3O3S2 — CID 77287636

IUPAC2-[2-[2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CCC2CNCCC2=CCCCC2)n1
InChIInChI=1S/C19H27N3O3S2/c23-17-7-6-15(12-20-9-8-14-4-2-1-3-5-14)22(17)10-11-26-19-21-16(13-27-19)18(24)25/h4,13,15,20H,1-3,5-12H2,(H,24,25)
InChIKeyLENYBUHUEFFBSA-UHFFFAOYSA-N
MW409.58 g/mol
LogP3.40
Rot. Bonds10

About 2-[2-[2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 77287636) has the molecular formula C19H27N3O3S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-[2-[2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID77287636
Molecular FormulaC19H27N3O3S2
Molecular Weight409.58 g/mol
Exact Mass409.15
IUPAC Name2-[2-[2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CCC2CNCCC2=CCCCC2)n1
InChIInChI=1S/C19H27N3O3S2/c23-17-7-6-15(12-20-9-8-14-4-2-1-3-5-14)22(17)10-11-26-19-21-16(13-27-19)18(24)25/h4,13,15,20H,1-3,5-12H2,(H,24,25)
InChIKeyLENYBUHUEFFBSA-UHFFFAOYSA-N
XLogP3.40
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(5R)-2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67409652
2-[2-[2-Oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77286858
2-[2-[(2R)-2-[(2-fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 87389630
2-[2-[2-[(2-Fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 91347662
(S)-2-((4'-(3-aminobutyl)-3',6'-dioxo-2',3'-dihydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridin]-5'(6'H)-yl)methyl)thiazole-4-carboxylic acid
CID 138857333
2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 15984585
2-[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 59216725
2-[2-[(2R)-2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67409381
3-methyl-N-(3-methylbutyl)butan-1-amine;2-[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67409408
2-[2-[(5R)-2-oxo-5-[(pentan-3-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67409742
2-[2-[(2R)-2-[[ethyl(propyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67409743
2-[2-[(2R)-2-(1-amino-2,2,4,4-tetramethylpentyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67410088

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 77287636) is 2-[2-[2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CCC2CNCCC2=CCCCC2)n1.
What is the InChIKey of 2-[2-[2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LENYBUHUEFFBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S2/c23-17-7-6-15(12-20-9-8-14-4-2-1-3-5-14)22(17)10-11-26-19-21-16(13-27-19)18(24)25/h4,13,15,20H,1-3,5-12H2,(H,24,25).
What are the key properties of 2-[2-[2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 409.58 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 77287636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).