4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxypropyl]sulfanylethyl]-4-oxobutanamide

C30H36ClN5O3S — CID 70329156

IUPAC4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxypropyl]sulfanylethyl]-4-oxobutanamide
SMILESC=NC(COc1cc(C)nc2ccccc12)CSCCNC(=O)CCC(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C30H36ClN5O3S/c1-22-19-28(24-7-3-5-9-26(24)34-22)39-20-23(32-2)21-40-18-13-33-29(37)11-12-30(38)36-16-14-35(15-17-36)27-10-6-4-8-25(27)31/h3-10,19,23H,2,11-18,20-21H2,1H3,(H,33,37)
InChIKeyFRSLWZGUVRTDFM-UHFFFAOYSA-N
MW582.17 g/mol
LogP4.62
Rot. Bonds13

About 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxypropyl]sulfanylethyl]-4-oxobutanamide

4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxypropyl]sulfanylethyl]-4-oxobutanamide (PubChem CID 70329156) has the molecular formula C30H36ClN5O3S and a molecular weight of 582.17 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxypropyl]sulfanylethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxypropyl]sulfanylethyl]-4-oxobutanamide
PubChem CID70329156
Molecular FormulaC30H36ClN5O3S
Molecular Weight582.17 g/mol
Exact Mass581.22
IUPAC Name4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxypropyl]sulfanylethyl]-4-oxobutanamide
SMILESC=NC(COc1cc(C)nc2ccccc12)CSCCNC(=O)CCC(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C30H36ClN5O3S/c1-22-19-28(24-7-3-5-9-26(24)34-22)39-20-23(32-2)21-40-18-13-33-29(37)11-12-30(38)36-16-14-35(15-17-36)27-10-6-4-8-25(27)31/h3-10,19,23H,2,11-18,20-21H2,1H3,(H,33,37)
InChIKeyFRSLWZGUVRTDFM-UHFFFAOYSA-N
XLogP4.62
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.17
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxypropyl]sulfanylethyl]-4-oxobutanamide?
The IUPAC name of 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxypropyl]sulfanylethyl]-4-oxobutanamide (CID 70329156) is 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxypropyl]sulfanylethyl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxypropyl]sulfanylethyl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxypropyl]sulfanylethyl]-4-oxobutanamide is C=NC(COc1cc(C)nc2ccccc12)CSCCNC(=O)CCC(=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxypropyl]sulfanylethyl]-4-oxobutanamide?
The InChIKey is FRSLWZGUVRTDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O3S/c1-22-19-28(24-7-3-5-9-26(24)34-22)39-20-23(32-2)21-40-18-13-33-29(37)11-12-30(38)36-16-14-35(15-17-36)27-10-6-4-8-25(27)31/h3-10,19,23H,2,11-18,20-21H2,1H3,(H,33,37).
What are the key properties of 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxypropyl]sulfanylethyl]-4-oxobutanamide?
4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxypropyl]sulfanylethyl]-4-oxobutanamide has a molecular weight of 582.17 g/mol, XLogP of 4.62, 13 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-[2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxypropyl]sulfanylethyl]-4-oxobutanamide is sourced from PubChem (CID 70329156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).