4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide

C30H32ClN5O3S — CID 70330339

IUPAC4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide
SMILESCc1cc(OCc2csc(CCNC(=O)CCC(=O)N3CCN(c4ccccc4Cl)CC3)n2)c2ccccc2n1
InChIInChI=1S/C30H32ClN5O3S/c1-21-18-27(23-6-2-4-8-25(23)33-21)39-19-22-20-40-29(34-22)12-13-32-28(37)10-11-30(38)36-16-14-35(15-17-36)26-9-5-3-7-24(26)31/h2-9,18,20H,10-17,19H2,1H3,(H,32,37)
InChIKeyHQXCAURHJXVSMJ-UHFFFAOYSA-N
MW578.14 g/mol
LogP5.02
Rot. Bonds10

About 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide

4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide (PubChem CID 70330339) has the molecular formula C30H32ClN5O3S and a molecular weight of 578.14 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide
PubChem CID70330339
Molecular FormulaC30H32ClN5O3S
Molecular Weight578.14 g/mol
Exact Mass577.19
IUPAC Name4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide
SMILESCc1cc(OCc2csc(CCNC(=O)CCC(=O)N3CCN(c4ccccc4Cl)CC3)n2)c2ccccc2n1
InChIInChI=1S/C30H32ClN5O3S/c1-21-18-27(23-6-2-4-8-25(23)33-21)39-19-22-20-40-29(34-22)12-13-32-28(37)10-11-30(38)36-16-14-35(15-17-36)26-9-5-3-7-24(26)31/h2-9,18,20H,10-17,19H2,1H3,(H,32,37)
InChIKeyHQXCAURHJXVSMJ-UHFFFAOYSA-N
XLogP5.02
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.14
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide?
The IUPAC name of 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide (CID 70330339) is 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide is Cc1cc(OCc2csc(CCNC(=O)CCC(=O)N3CCN(c4ccccc4Cl)CC3)n2)c2ccccc2n1.
What is the InChIKey of 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide?
The InChIKey is HQXCAURHJXVSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O3S/c1-21-18-27(23-6-2-4-8-25(23)33-21)39-19-22-20-40-29(34-22)12-13-32-28(37)10-11-30(38)36-16-14-35(15-17-36)26-9-5-3-7-24(26)31/h2-9,18,20H,10-17,19H2,1H3,(H,32,37).
What are the key properties of 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide?
4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide has a molecular weight of 578.14 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[4-[(2-methylquinolin-4-yl)oxymethyl]-1,3-thiazol-2-yl]ethyl]-4-oxobutanamide is sourced from PubChem (CID 70330339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).