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

C30H34ClN5O3S — CID 70329712

IUPAC4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[(Z)-2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxyprop-1-enyl]sulfanylethyl]-4-oxobutanamide
SMILESC=N/C(=C\SCCNC(=O)CCC(=O)N1CCN(c2ccccc2Cl)CC1)COc1cc(C)nc2ccccc12
InChIInChI=1S/C30H34ClN5O3S/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/h3-10,19,21H,2,11-18,20H2,1H3,(H,33,37)/b23-21-
InChIKeyUYCMBAMKUDHWMN-LNVKXUELSA-N
MW580.15 g/mol
LogP5.10
Rot. Bonds12

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

4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[(Z)-2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxyprop-1-enyl]sulfanylethyl]-4-oxobutanamide (PubChem CID 70329712) has the molecular formula C30H34ClN5O3S and a molecular weight of 580.15 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[(Z)-2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxyprop-1-enyl]sulfanylethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[(Z)-2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxyprop-1-enyl]sulfanylethyl]-4-oxobutanamide
PubChem CID70329712
Molecular FormulaC30H34ClN5O3S
Molecular Weight580.15 g/mol
Exact Mass579.21
IUPAC Name4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[(Z)-2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxyprop-1-enyl]sulfanylethyl]-4-oxobutanamide
SMILESC=N/C(=C\SCCNC(=O)CCC(=O)N1CCN(c2ccccc2Cl)CC1)COc1cc(C)nc2ccccc12
InChIInChI=1S/C30H34ClN5O3S/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/h3-10,19,21H,2,11-18,20H2,1H3,(H,33,37)/b23-21-
InChIKeyUYCMBAMKUDHWMN-LNVKXUELSA-N
XLogP5.10
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.15
LogP ≤ 55.10
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-[(Z)-2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxyprop-1-enyl]sulfanylethyl]-4-oxobutanamide?
The IUPAC name of 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[(Z)-2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxyprop-1-enyl]sulfanylethyl]-4-oxobutanamide (CID 70329712) is 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[(Z)-2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxyprop-1-enyl]sulfanylethyl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[(Z)-2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxyprop-1-enyl]sulfanylethyl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[(Z)-2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxyprop-1-enyl]sulfanylethyl]-4-oxobutanamide is C=N/C(=C\SCCNC(=O)CCC(=O)N1CCN(c2ccccc2Cl)CC1)COc1cc(C)nc2ccccc12.
What is the InChIKey of 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[(Z)-2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxyprop-1-enyl]sulfanylethyl]-4-oxobutanamide?
The InChIKey is UYCMBAMKUDHWMN-LNVKXUELSA-N. The full InChI is InChI=1S/C30H34ClN5O3S/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/h3-10,19,21H,2,11-18,20H2,1H3,(H,33,37)/b23-21-.
What are the key properties of 4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[(Z)-2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxyprop-1-enyl]sulfanylethyl]-4-oxobutanamide?
4-[4-(2-chlorophenyl)piperazin-1-yl]-N-[2-[(Z)-2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxyprop-1-enyl]sulfanylethyl]-4-oxobutanamide has a molecular weight of 580.15 g/mol, XLogP of 5.10, 12 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-[(Z)-2-(methylideneamino)-3-(2-methylquinolin-4-yl)oxyprop-1-enyl]sulfanylethyl]-4-oxobutanamide is sourced from PubChem (CID 70329712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).