1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C26H35N5O3S — CID 175280062

IUPAC1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESC=CC(N1CCC(N2CCCCC2)CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C26H35N5O3S/c1-2-25(31-17-12-23(13-18-31)30-15-4-3-5-16-30)35(33,34)24-10-8-22(9-11-24)29-26(32)28-20-21-7-6-14-27-19-21/h2,6-11,14,19,23,25H,1,3-5,12-13,15-18,20H2,(H2,28,29,32)
InChIKeyODSOYUXGPUAUEQ-UHFFFAOYSA-N
MW497.67 g/mol
LogP3.64
Rot. Bonds8

About 1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 175280062) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is 1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID175280062
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC Name1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESC=CC(N1CCC(N2CCCCC2)CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C26H35N5O3S/c1-2-25(31-17-12-23(13-18-31)30-15-4-3-5-16-30)35(33,34)24-10-8-22(9-11-24)29-26(32)28-20-21-7-6-14-27-19-21/h2,6-11,14,19,23,25H,1,3-5,12-13,15-18,20H2,(H2,28,29,32)
InChIKeyODSOYUXGPUAUEQ-UHFFFAOYSA-N
XLogP3.64
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 174704435
1-[4-(1-piperidin-1-ylprop-2-enylsulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea
CID 174704660
1-[4-[1-[4-(2-methoxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 175280063
1-[4-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 174704475
1-[4-[1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 174691793
1-[4-(8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610981
1-[4-[4-(3-chlorocyclohexyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618922
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610827
1-[4-[3-(4-piperidin-1-ylpiperidine-1-carbonyl)indazol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 71165066
1-(pyridin-3-ylmethyl)-3-[4-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)indol-1-yl]phenyl]urea
CID 71165061
1-[4-[cyclohexylmethyl(fluoro)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 87075137

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 175280062) is 1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is C=CC(N1CCC(N2CCCCC2)CC1)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is ODSOYUXGPUAUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-2-25(31-17-12-23(13-18-31)30-15-4-3-5-16-30)35(33,34)24-10-8-22(9-11-24)29-26(32)28-20-21-7-6-14-27-19-21/h2,6-11,14,19,23,25H,1,3-5,12-13,15-18,20H2,(H2,28,29,32).
What are the key properties of 1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 497.67 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 175280062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).