2-[2-[(2R)-2-[[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C18H25N3O3S2 — CID 67413255

IUPAC2-[2-[(2R)-2-[[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CN[C@@H]2C[C@@H]3CC[C@@H]2C3)n1
InChIInChI=1S/C18H25N3O3S2/c22-16-4-3-13(9-19-14-8-11-1-2-12(14)7-11)21(16)5-6-25-18-20-15(10-26-18)17(23)24/h10-14,19H,1-9H2,(H,23,24)/t11-,12-,13-,14-/m1/s1
InChIKeyMRZZEGDELQTYPS-AAVRWANBSA-N
MW395.55 g/mol
LogP2.70
Rot. Bonds8

About 2-[2-[(2R)-2-[[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-[[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67413255) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67413255
Molecular FormulaC18H25N3O3S2
Molecular Weight395.55 g/mol
Exact Mass395.13
IUPAC Name2-[2-[(2R)-2-[[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CN[C@@H]2C[C@@H]3CC[C@@H]2C3)n1
InChIInChI=1S/C18H25N3O3S2/c22-16-4-3-13(9-19-14-8-11-1-2-12(14)7-11)21(16)5-6-25-18-20-15(10-26-18)17(23)24/h10-14,19H,1-9H2,(H,23,24)/t11-,12-,13-,14-/m1/s1
InChIKeyMRZZEGDELQTYPS-AAVRWANBSA-N
XLogP2.70
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(2R)-2-[[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

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
2-[2-[(2R)-2-[(heptylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 15984585
2-[2-[(2R)-2-[[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 59752095
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-(1-amino-2,2,4,4-tetramethylpentyl)-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67410088
2-[2-[(5R)-2-oxo-5-[(2,4,4-trimethylpentan-2-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67410091
2-[2-[(2R)-2-[2-(3,3-dimethylbutylamino)propan-2-yl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67410093
2-[2-[(2R)-2-[amino-(4-methylcyclohexyl)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67410199
2-[2-[(2R)-2-[[(4-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67410200
2-[2-[(2R)-2-[(2-ethylsulfanylethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67410592

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67413255) is 2-[2-[(2R)-2-[[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CN[C@@H]2C[C@@H]3CC[C@@H]2C3)n1.
What is the InChIKey of 2-[2-[(2R)-2-[[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MRZZEGDELQTYPS-AAVRWANBSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c22-16-4-3-13(9-19-14-8-11-1-2-12(14)7-11)21(16)5-6-25-18-20-15(10-26-18)17(23)24/h10-14,19H,1-9H2,(H,23,24)/t11-,12-,13-,14-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 395.55 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67413255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).