1-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]acetyl]amino]-3-(4-methoxyphenyl)urea

C23H30ClN5O3S — CID 4150594

IUPAC1-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]acetyl]amino]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NNC(=O)CSCCCN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C23H30ClN5O3S/c1-32-21-8-6-19(7-9-21)25-23(31)27-26-22(30)17-33-15-3-10-28-11-13-29(14-12-28)20-5-2-4-18(24)16-20/h2,4-9,16H,3,10-15,17H2,1H3,(H,26,30)(H2,25,27,31)
InChIKeyRZDMUVQTAVMBGZ-UHFFFAOYSA-N
MW492.05 g/mol
LogP3.45
Rot. Bonds9

About 1-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]acetyl]amino]-3-(4-methoxyphenyl)urea

1-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]acetyl]amino]-3-(4-methoxyphenyl)urea (PubChem CID 4150594) has the molecular formula C23H30ClN5O3S and a molecular weight of 492.05 g/mol. Its IUPAC name is 1-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]acetyl]amino]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]acetyl]amino]-3-(4-methoxyphenyl)urea
PubChem CID4150594
Molecular FormulaC23H30ClN5O3S
Molecular Weight492.05 g/mol
Exact Mass491.18
IUPAC Name1-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]acetyl]amino]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NNC(=O)CSCCCN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C23H30ClN5O3S/c1-32-21-8-6-19(7-9-21)25-23(31)27-26-22(30)17-33-15-3-10-28-11-13-29(14-12-28)20-5-2-4-18(24)16-20/h2,4-9,16H,3,10-15,17H2,1H3,(H,26,30)(H2,25,27,31)
InChIKeyRZDMUVQTAVMBGZ-UHFFFAOYSA-N
XLogP3.45
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.05
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2-oxoacetamide
CID 44901895
N-(4-chlorophenyl)-2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 98182753
1-(3-chlorophenyl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 17152909
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
1-(3-chlorophenyl)-3-(4-methoxyphenyl)urea
CID 727874
2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 98182755
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methoxyacetamide
CID 56783071
N-(4-acetamidophenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 2685330
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860051
4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 27157023
N-(4-acetamidophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 41312804
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]propanamide
CID 112984512

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]acetyl]amino]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]acetyl]amino]-3-(4-methoxyphenyl)urea (CID 4150594) is 1-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]acetyl]amino]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]acetyl]amino]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]acetyl]amino]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NNC(=O)CSCCCN2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]acetyl]amino]-3-(4-methoxyphenyl)urea?
The InChIKey is RZDMUVQTAVMBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O3S/c1-32-21-8-6-19(7-9-21)25-23(31)27-26-22(30)17-33-15-3-10-28-11-13-29(14-12-28)20-5-2-4-18(24)16-20/h2,4-9,16H,3,10-15,17H2,1H3,(H,26,30)(H2,25,27,31).
What are the key properties of 1-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]acetyl]amino]-3-(4-methoxyphenyl)urea?
1-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]acetyl]amino]-3-(4-methoxyphenyl)urea has a molecular weight of 492.05 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]acetyl]amino]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 4150594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).