[(2R,3R)-3-acetyloxy-4-[4-(2-chlorophenyl)piperazin-1-yl]-1-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethylamino]-1,4-dioxobutan-2-yl] acetate

C34H36ClN5O7S — CID 59134527

IUPAC[(2R,3R)-3-acetyloxy-4-[4-(2-chlorophenyl)piperazin-1-yl]-1-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethylamino]-1,4-dioxobutan-2-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)NCCc1nc(COc2cc(C)nc3ccccc23)cs1)[C@@H](OC(C)=O)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C34H36ClN5O7S/c1-21-18-29(25-8-4-6-10-27(25)37-21)45-19-24-20-48-30(38-24)12-13-36-33(43)31(46-22(2)41)32(47-23(3)42)34(44)40-16-14-39(15-17-40)28-11-7-5-9-26(28)35/h4-11,18,20,31-32H,12-17,19H2,1-3H3,(H,36,43)/t31-,32-/m1/s1
InChIKeySZVFQHHLELCEKU-ROJLCIKYSA-N
MW694.21 g/mol
LogP4.10
Rot. Bonds12

About [(2R,3R)-3-acetyloxy-4-[4-(2-chlorophenyl)piperazin-1-yl]-1-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethylamino]-1,4-dioxobutan-2-yl] acetate

[(2R,3R)-3-acetyloxy-4-[4-(2-chlorophenyl)piperazin-1-yl]-1-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethylamino]-1,4-dioxobutan-2-yl] acetate (PubChem CID 59134527) has the molecular formula C34H36ClN5O7S and a molecular weight of 694.21 g/mol. Its IUPAC name is [(2R,3R)-3-acetyloxy-4-[4-(2-chlorophenyl)piperazin-1-yl]-1-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethylamino]-1,4-dioxobutan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-3-acetyloxy-4-[4-(2-chlorophenyl)piperazin-1-yl]-1-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethylamino]-1,4-dioxobutan-2-yl] acetate
PubChem CID59134527
Molecular FormulaC34H36ClN5O7S
Molecular Weight694.21 g/mol
Exact Mass693.20
IUPAC Name[(2R,3R)-3-acetyloxy-4-[4-(2-chlorophenyl)piperazin-1-yl]-1-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethylamino]-1,4-dioxobutan-2-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)NCCc1nc(COc2cc(C)nc3ccccc23)cs1)[C@@H](OC(C)=O)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C34H36ClN5O7S/c1-21-18-29(25-8-4-6-10-27(25)37-21)45-19-24-20-48-30(38-24)12-13-36-33(43)31(46-22(2)41)32(47-23(3)42)34(44)40-16-14-39(15-17-40)28-11-7-5-9-26(28)35/h4-11,18,20,31-32H,12-17,19H2,1-3H3,(H,36,43)/t31-,32-/m1/s1
InChIKeySZVFQHHLELCEKU-ROJLCIKYSA-N
XLogP4.10
TPSA140.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.21
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(2R,3R)-3-acetyloxy-4-[4-(2-chlorophenyl)piperazin-1-yl]-1-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethylamino]-1,4-dioxobutan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-acetyloxy-4-[4-(2-chlorophenyl)piperazin-1-yl]-1-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethylamino]-1,4-dioxobutan-2-yl] acetate?
The IUPAC name of [(2R,3R)-3-acetyloxy-4-[4-(2-chlorophenyl)piperazin-1-yl]-1-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethylamino]-1,4-dioxobutan-2-yl] acetate (CID 59134527) is [(2R,3R)-3-acetyloxy-4-[4-(2-chlorophenyl)piperazin-1-yl]-1-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethylamino]-1,4-dioxobutan-2-yl] acetate.
What is the SMILES notation for [(2R,3R)-3-acetyloxy-4-[4-(2-chlorophenyl)piperazin-1-yl]-1-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethylamino]-1,4-dioxobutan-2-yl] acetate?
The canonical SMILES for [(2R,3R)-3-acetyloxy-4-[4-(2-chlorophenyl)piperazin-1-yl]-1-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethylamino]-1,4-dioxobutan-2-yl] acetate is CC(=O)O[C@@H](C(=O)NCCc1nc(COc2cc(C)nc3ccccc23)cs1)[C@@H](OC(C)=O)C(=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of [(2R,3R)-3-acetyloxy-4-[4-(2-chlorophenyl)piperazin-1-yl]-1-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethylamino]-1,4-dioxobutan-2-yl] acetate?
The InChIKey is SZVFQHHLELCEKU-ROJLCIKYSA-N. The full InChI is InChI=1S/C34H36ClN5O7S/c1-21-18-29(25-8-4-6-10-27(25)37-21)45-19-24-20-48-30(38-24)12-13-36-33(43)31(46-22(2)41)32(47-23(3)42)34(44)40-16-14-39(15-17-40)28-11-7-5-9-26(28)35/h4-11,18,20,31-32H,12-17,19H2,1-3H3,(H,36,43)/t31-,32-/m1/s1.
What are the key properties of [(2R,3R)-3-acetyloxy-4-[4-(2-chlorophenyl)piperazin-1-yl]-1-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethylamino]-1,4-dioxobutan-2-yl] acetate?
[(2R,3R)-3-acetyloxy-4-[4-(2-chlorophenyl)piperazin-1-yl]-1-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethylamino]-1,4-dioxobutan-2-yl] acetate has a molecular weight of 694.21 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-acetyloxy-4-[4-(2-chlorophenyl)piperazin-1-yl]-1-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethylamino]-1,4-dioxobutan-2-yl] acetate is sourced from PubChem (CID 59134527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).