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

C19H29N3O3S2 — CID 67412532

IUPAC2-[2-[(2R)-2-[(1-cyclohexylethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1)C1CCCCC1
InChIInChI=1S/C19H29N3O3S2/c1-13(14-5-3-2-4-6-14)20-11-15-7-8-17(23)22(15)9-10-26-19-21-16(12-27-19)18(24)25/h12-15,20H,2-11H2,1H3,(H,24,25)/t13?,15-/m1/s1
InChIKeyZOLXSKVYZNXPMS-AWKYBWMHSA-N
MW411.59 g/mol
LogP3.48
Rot. Bonds9

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

2-[2-[(2R)-2-[(1-cyclohexylethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67412532) has the molecular formula C19H29N3O3S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[(1-cyclohexylethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[(1-cyclohexylethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67412532
Molecular FormulaC19H29N3O3S2
Molecular Weight411.59 g/mol
Exact Mass411.17
IUPAC Name2-[2-[(2R)-2-[(1-cyclohexylethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1)C1CCCCC1
InChIInChI=1S/C19H29N3O3S2/c1-13(14-5-3-2-4-6-14)20-11-15-7-8-17(23)22(15)9-10-26-19-21-16(12-27-19)18(24)25/h12-15,20H,2-11H2,1H3,(H,24,25)/t13?,15-/m1/s1
InChIKeyZOLXSKVYZNXPMS-AWKYBWMHSA-N
XLogP3.48
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.48
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-[(1-cyclohexylethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[(1-cyclohexylethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67412532) is 2-[2-[(2R)-2-[(1-cyclohexylethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[(1-cyclohexylethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[(1-cyclohexylethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CC(NC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1)C1CCCCC1.
What is the InChIKey of 2-[2-[(2R)-2-[(1-cyclohexylethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZOLXSKVYZNXPMS-AWKYBWMHSA-N. The full InChI is InChI=1S/C19H29N3O3S2/c1-13(14-5-3-2-4-6-14)20-11-15-7-8-17(23)22(15)9-10-26-19-21-16(12-27-19)18(24)25/h12-15,20H,2-11H2,1H3,(H,24,25)/t13?,15-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[(1-cyclohexylethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[(1-cyclohexylethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 411.59 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[(1-cyclohexylethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67412532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).