[(5R)-5-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]pyrrolidin-3-yl] acetate;hydrochloride

C17H19Cl3N4O3S — CID 87095383

IUPAC[(5R)-5-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]pyrrolidin-3-yl] acetate;hydrochloride
SMILESCC(=O)OC1CN[C@@H](c2csc(NC(=O)NCc3ccc(Cl)c(Cl)c3)n2)C1.Cl
InChIInChI=1S/C17H18Cl2N4O3S.ClH/c1-9(24)26-11-5-14(20-7-11)15-8-27-17(22-15)23-16(25)21-6-10-2-3-12(18)13(19)4-10;/h2-4,8,11,14,20H,5-7H2,1H3,(H2,21,22,23,25);1H/t11?,14-;/m1./s1
InChIKeyJJOSRHCFZOYAKS-RVFDVJBWSA-N
MW465.79 g/mol
LogP4.16
Rot. Bonds5

About [(5R)-5-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]pyrrolidin-3-yl] acetate;hydrochloride

[(5R)-5-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]pyrrolidin-3-yl] acetate;hydrochloride (PubChem CID 87095383) has the molecular formula C17H19Cl3N4O3S and a molecular weight of 465.79 g/mol. Its IUPAC name is [(5R)-5-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]pyrrolidin-3-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[(5R)-5-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]pyrrolidin-3-yl] acetate;hydrochloride
PubChem CID87095383
Molecular FormulaC17H19Cl3N4O3S
Molecular Weight465.79 g/mol
Exact Mass464.02
IUPAC Name[(5R)-5-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]pyrrolidin-3-yl] acetate;hydrochloride
SMILESCC(=O)OC1CN[C@@H](c2csc(NC(=O)NCc3ccc(Cl)c(Cl)c3)n2)C1.Cl
InChIInChI=1S/C17H18Cl2N4O3S.ClH/c1-9(24)26-11-5-14(20-7-11)15-8-27-17(22-15)23-16(25)21-6-10-2-3-12(18)13(19)4-10;/h2-4,8,11,14,20H,5-7H2,1H3,(H2,21,22,23,25);1H/t11?,14-;/m1./s1
InChIKeyJJOSRHCFZOYAKS-RVFDVJBWSA-N
XLogP4.16
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.79
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(5R)-5-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]pyrrolidin-3-yl] acetate;hydrochloride?
The IUPAC name of [(5R)-5-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]pyrrolidin-3-yl] acetate;hydrochloride (CID 87095383) is [(5R)-5-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]pyrrolidin-3-yl] acetate;hydrochloride.
What is the SMILES notation for [(5R)-5-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]pyrrolidin-3-yl] acetate;hydrochloride?
The canonical SMILES for [(5R)-5-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]pyrrolidin-3-yl] acetate;hydrochloride is CC(=O)OC1CN[C@@H](c2csc(NC(=O)NCc3ccc(Cl)c(Cl)c3)n2)C1.Cl.
What is the InChIKey of [(5R)-5-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]pyrrolidin-3-yl] acetate;hydrochloride?
The InChIKey is JJOSRHCFZOYAKS-RVFDVJBWSA-N. The full InChI is InChI=1S/C17H18Cl2N4O3S.ClH/c1-9(24)26-11-5-14(20-7-11)15-8-27-17(22-15)23-16(25)21-6-10-2-3-12(18)13(19)4-10;/h2-4,8,11,14,20H,5-7H2,1H3,(H2,21,22,23,25);1H/t11?,14-;/m1./s1.
What are the key properties of [(5R)-5-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]pyrrolidin-3-yl] acetate;hydrochloride?
[(5R)-5-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]pyrrolidin-3-yl] acetate;hydrochloride has a molecular weight of 465.79 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]pyrrolidin-3-yl] acetate;hydrochloride is sourced from PubChem (CID 87095383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).