3-phenylpropyl 5-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate

C26H34N4O5S2 — CID 4923345

IUPAC3-phenylpropyl 5-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)CCCC(=O)OCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C26H34N4O5S2/c1-29-16-18-30(19-17-29)37(33,34)23-14-12-22(13-15-23)27-26(36)28-24(31)10-5-11-25(32)35-20-6-9-21-7-3-2-4-8-21/h2-4,7-8,12-15H,5-6,9-11,16-20H2,1H3,(H2,27,28,31,36)
InChIKeySGXYRXCVZBBCML-UHFFFAOYSA-N
MW546.72 g/mol
LogP2.78
Rot. Bonds11

About 3-phenylpropyl 5-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate

3-phenylpropyl 5-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate (PubChem CID 4923345) has the molecular formula C26H34N4O5S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is 3-phenylpropyl 5-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate
PubChem CID4923345
Molecular FormulaC26H34N4O5S2
Molecular Weight546.72 g/mol
Exact Mass546.20
IUPAC Name3-phenylpropyl 5-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)CCCC(=O)OCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C26H34N4O5S2/c1-29-16-18-30(19-17-29)37(33,34)23-14-12-22(13-15-23)27-26(36)28-24(31)10-5-11-25(32)35-20-6-9-21-7-3-2-4-8-21/h2-4,7-8,12-15H,5-6,9-11,16-20H2,1H3,(H2,27,28,31,36)
InChIKeySGXYRXCVZBBCML-UHFFFAOYSA-N
XLogP2.78
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.72
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209
3-phenylpropyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923375
2-methoxyethyl 4-oxo-4-[(4-piperidin-1-ylsulfonylphenyl)carbamothioylamino]butanoate
CID 17338835
3-phenylpropyl 4-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934609
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-phenylpropanamide
CID 1014410
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923292
2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate
CID 4947177
3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934759
methyl 4-oxo-4-[[4-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17130313
3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate
CID 17094047

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate (CID 4923345) is 3-phenylpropyl 5-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate is CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)CCCC(=O)OCCCc3ccccc3)cc2)CC1.
What is the InChIKey of 3-phenylpropyl 5-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate?
The InChIKey is SGXYRXCVZBBCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5S2/c1-29-16-18-30(19-17-29)37(33,34)23-14-12-22(13-15-23)27-26(36)28-24(31)10-5-11-25(32)35-20-6-9-21-7-3-2-4-8-21/h2-4,7-8,12-15H,5-6,9-11,16-20H2,1H3,(H2,27,28,31,36).
What are the key properties of 3-phenylpropyl 5-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate?
3-phenylpropyl 5-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate has a molecular weight of 546.72 g/mol, XLogP of 2.78, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioylamino]-5-oxopentanoate is sourced from PubChem (CID 4923345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).