1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C25H29N5O3S — CID 66614096

IUPAC1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)c1
InChIInChI=1S/C25H29N5O3S/c1-19-5-6-20(2)24(16-19)29-12-14-30(15-13-29)34(32,33)23-9-7-22(8-10-23)28-25(31)27-18-21-4-3-11-26-17-21/h3-11,16-17H,12-15,18H2,1-2H3,(H2,27,28,31)
InChIKeyBIUBNVWYSSQUJT-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.53
Rot. Bonds6

About 1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66614096) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66614096
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)c1
InChIInChI=1S/C25H29N5O3S/c1-19-5-6-20(2)24(16-19)29-12-14-30(15-13-29)34(32,33)23-9-7-22(8-10-23)28-25(31)27-18-21-4-3-11-26-17-21/h3-11,16-17H,12-15,18H2,1-2H3,(H2,27,28,31)
InChIKeyBIUBNVWYSSQUJT-UHFFFAOYSA-N
XLogP3.53
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155095799
1-(pyridin-3-ylmethyl)-3-(4-thiomorpholin-4-ylsulfonylphenyl)urea
CID 66610991
1-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610827
1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610612
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
N-propan-2-yl-2-[4-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 66610497
1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 123334685
1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 147621686
1-[4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610725
1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929066
1-[4-[4-[2-(3,4-difluorophenyl)acetyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 139459811
1-[4-[4-(3-chlorocyclohexyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618922

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66614096) is 1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)c1.
What is the InChIKey of 1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is BIUBNVWYSSQUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-19-5-6-20(2)24(16-19)29-12-14-30(15-13-29)34(32,33)23-9-7-22(8-10-23)28-25(31)27-18-21-4-3-11-26-17-21/h3-11,16-17H,12-15,18H2,1-2H3,(H2,27,28,31).
What are the key properties of 1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 479.61 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66614096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).