1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-(4-methylsulfanylphenyl)urea

C31H37N5O3S — CID 42660031

IUPAC1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-(4-methylsulfanylphenyl)urea
SMILESCOc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(SC)cc3)cc2C(=O)N2CCCCC2)CC1
InChIInChI=1S/C31H37N5O3S/c1-39-29-9-5-4-8-28(29)35-20-18-34(19-21-35)27-15-12-24(22-26(27)30(37)36-16-6-3-7-17-36)33-31(38)32-23-10-13-25(40-2)14-11-23/h4-5,8-15,22H,3,6-7,16-21H2,1-2H3,(H2,32,33,38)
InChIKeyZOIVYVGECFEPRG-UHFFFAOYSA-N
MW559.74 g/mol
LogP6.01
Rot. Bonds7

About 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-(4-methylsulfanylphenyl)urea

1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-(4-methylsulfanylphenyl)urea (PubChem CID 42660031) has the molecular formula C31H37N5O3S and a molecular weight of 559.74 g/mol. Its IUPAC name is 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-(4-methylsulfanylphenyl)urea
PubChem CID42660031
Molecular FormulaC31H37N5O3S
Molecular Weight559.74 g/mol
Exact Mass559.26
IUPAC Name1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-(4-methylsulfanylphenyl)urea
SMILESCOc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(SC)cc3)cc2C(=O)N2CCCCC2)CC1
InChIInChI=1S/C31H37N5O3S/c1-39-29-9-5-4-8-28(29)35-20-18-34(19-21-35)27-15-12-24(22-26(27)30(37)36-16-6-3-7-17-36)33-31(38)32-23-10-13-25(40-2)14-11-23/h4-5,8-15,22H,3,6-7,16-21H2,1-2H3,(H2,32,33,38)
InChIKeyZOIVYVGECFEPRG-UHFFFAOYSA-N
XLogP6.01
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.74
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 42756312
1-(3-bromophenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1065431
1-(2,4-dimethoxyphenyl)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]urea
CID 1064665
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 1064562
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylsulfanylphenyl)carbamoylamino]-N-propylbenzamide
CID 42660869
2-bromo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42752888
3-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1059350
5-[(4-chlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide
CID 1064627
1-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-propan-2-ylphenyl)urea
CID 1065193
4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 3994416
2-methoxy-N-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42751223
N-cyclohexyl-5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42659981

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-(4-methylsulfanylphenyl)urea (CID 42660031) is 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-(4-methylsulfanylphenyl)urea is COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(SC)cc3)cc2C(=O)N2CCCCC2)CC1.
What is the InChIKey of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-(4-methylsulfanylphenyl)urea?
The InChIKey is ZOIVYVGECFEPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3S/c1-39-29-9-5-4-8-28(29)35-20-18-34(19-21-35)27-15-12-24(22-26(27)30(37)36-16-6-3-7-17-36)33-31(38)32-23-10-13-25(40-2)14-11-23/h4-5,8-15,22H,3,6-7,16-21H2,1-2H3,(H2,32,33,38).
What are the key properties of 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-(4-methylsulfanylphenyl)urea?
1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-(4-methylsulfanylphenyl)urea has a molecular weight of 559.74 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 42660031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).