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

C18H27N3O3S2 — CID 67410200

IUPAC2-[2-[(2R)-2-[[(4-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1CCC(NC[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C18H27N3O3S2/c1-12-2-4-13(5-3-12)19-10-14-6-7-16(22)21(14)8-9-25-18-20-15(11-26-18)17(23)24/h11-14,19H,2-10H2,1H3,(H,23,24)/t12?,13?,14-/m1/s1
InChIKeyWRQXYVCFYUKWMU-JXQTWKCFSA-N
MW397.57 g/mol
LogP3.09
Rot. Bonds8

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

2-[2-[(2R)-2-[[(4-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67410200) has the molecular formula C18H27N3O3S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[[(4-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[[(4-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67410200
Molecular FormulaC18H27N3O3S2
Molecular Weight397.57 g/mol
Exact Mass397.15
IUPAC Name2-[2-[(2R)-2-[[(4-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1CCC(NC[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C18H27N3O3S2/c1-12-2-4-13(5-3-12)19-10-14-6-7-16(22)21(14)8-9-25-18-20-15(11-26-18)17(23)24/h11-14,19H,2-10H2,1H3,(H,23,24)/t12?,13?,14-/m1/s1
InChIKeyWRQXYVCFYUKWMU-JXQTWKCFSA-N
XLogP3.09
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[[(4-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[[(4-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67410200) is 2-[2-[(2R)-2-[[(4-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[[(4-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[[(4-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CC1CCC(NC[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)CC1.
What is the InChIKey of 2-[2-[(2R)-2-[[(4-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WRQXYVCFYUKWMU-JXQTWKCFSA-N. The full InChI is InChI=1S/C18H27N3O3S2/c1-12-2-4-13(5-3-12)19-10-14-6-7-16(22)21(14)8-9-25-18-20-15(11-26-18)17(23)24/h11-14,19H,2-10H2,1H3,(H,23,24)/t12?,13?,14-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[[(4-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[[(4-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 397.57 g/mol, XLogP of 3.09, 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-[[(4-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67410200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).