1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea

C32H42Cl2N8O4S — CID 146241345

IUPAC1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
SMILESCNC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCCS(N)(=O)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H42Cl2N8O4S/c1-36-32(43)38-20-23-5-8-41(9-6-23)22-24-15-29(25-17-26(33)19-27(34)18-25)39-31(16-24)46-28-3-4-30(37-21-28)42-12-10-40(11-13-42)7-2-14-47(35,44)45/h3-4,15-19,21,23H,2,5-14,20,22H2,1H3,(H2,35,44,45)(H2,36,38,43)
InChIKeyXZQBCZDSCSLWOQ-UHFFFAOYSA-N
MW705.71 g/mol
LogP4.18
Rot. Bonds12

About 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea

1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea (PubChem CID 146241345) has the molecular formula C32H42Cl2N8O4S and a molecular weight of 705.71 g/mol. Its IUPAC name is 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
PubChem CID146241345
Molecular FormulaC32H42Cl2N8O4S
Molecular Weight705.71 g/mol
Exact Mass704.24
IUPAC Name1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
SMILESCNC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCCS(N)(=O)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H42Cl2N8O4S/c1-36-32(43)38-20-23-5-8-41(9-6-23)22-24-15-29(25-17-26(33)19-27(34)18-25)39-31(16-24)46-28-3-4-30(37-21-28)42-12-10-40(11-13-42)7-2-14-47(35,44)45/h3-4,15-19,21,23H,2,5-14,20,22H2,1H3,(H2,35,44,45)(H2,36,38,43)
InChIKeyXZQBCZDSCSLWOQ-UHFFFAOYSA-N
XLogP4.18
TPSA146.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.71
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoic acid
CID 146241105
N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide
CID 166583770
1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
CID 153361751
ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate
CID 146241241
N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
CID 146241322
ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(sulfamoylmethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate
CID 146241343
2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]acetic acid
CID 146241476
4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-2-methylbutanoic acid
CID 146241423
1-[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]-N-methylmethanamine;formamide
CID 153361660
methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate
CID 151485320
ethyl N-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]carbamate
CID 175110242
N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(4-methylsulfonylbutan-2-yl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
CID 146241169

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?
The IUPAC name of 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea (CID 146241345) is 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?
The canonical SMILES for 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea is CNC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCCS(N)(=O)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?
The InChIKey is XZQBCZDSCSLWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42Cl2N8O4S/c1-36-32(43)38-20-23-5-8-41(9-6-23)22-24-15-29(25-17-26(33)19-27(34)18-25)39-31(16-24)46-28-3-4-30(37-21-28)42-12-10-40(11-13-42)7-2-14-47(35,44)45/h3-4,15-19,21,23H,2,5-14,20,22H2,1H3,(H2,35,44,45)(H2,36,38,43).
What are the key properties of 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?
1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea has a molecular weight of 705.71 g/mol, XLogP of 4.18, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea is sourced from PubChem (CID 146241345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).