1-[4-(1-piperidin-1-ylprop-2-enylsulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea

C20H25N5O3S — CID 174704660

IUPAC1-[4-(1-piperidin-1-ylprop-2-enylsulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea
SMILESC=CC(N1CCCCC1)S(=O)(=O)c1ccc(NC(=O)NCc2cncnc2)cc1
InChIInChI=1S/C20H25N5O3S/c1-2-19(25-10-4-3-5-11-25)29(27,28)18-8-6-17(7-9-18)24-20(26)23-14-16-12-21-15-22-13-16/h2,6-9,12-13,15,19H,1,3-5,10-11,14H2,(H2,23,24,26)
InChIKeyWSLCKBVDPCVEOP-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.57
Rot. Bonds7

About 1-[4-(1-piperidin-1-ylprop-2-enylsulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea

1-[4-(1-piperidin-1-ylprop-2-enylsulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea (PubChem CID 174704660) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-[4-(1-piperidin-1-ylprop-2-enylsulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(1-piperidin-1-ylprop-2-enylsulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea
PubChem CID174704660
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name1-[4-(1-piperidin-1-ylprop-2-enylsulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea
SMILESC=CC(N1CCCCC1)S(=O)(=O)c1ccc(NC(=O)NCc2cncnc2)cc1
InChIInChI=1S/C20H25N5O3S/c1-2-19(25-10-4-3-5-11-25)29(27,28)18-8-6-17(7-9-18)24-20(26)23-14-16-12-21-15-22-13-16/h2,6-9,12-13,15,19H,1,3-5,10-11,14H2,(H2,23,24,26)
InChIKeyWSLCKBVDPCVEOP-UHFFFAOYSA-N
XLogP2.57
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.57
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-piperidin-1-ylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 175280062
1-[4-[1-(4-methylsulfonylpiperidin-1-yl)prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 174704435
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
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610725
1-(4-chlorophenyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]urea
CID 108782077
1-(pyridin-3-ylmethyl)-3-(4-thiomorpholin-4-ylsulfonylphenyl)urea
CID 66610991
1-[4-(8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610981
N-propan-2-yl-2-[4-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 66610497
1-[4-[1-[6-(dimethylamino)-3-pyridinyl]prop-2-enylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 174691795

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-piperidin-1-ylprop-2-enylsulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea?
The IUPAC name of 1-[4-(1-piperidin-1-ylprop-2-enylsulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea (CID 174704660) is 1-[4-(1-piperidin-1-ylprop-2-enylsulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea.
What is the SMILES notation for 1-[4-(1-piperidin-1-ylprop-2-enylsulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea?
The canonical SMILES for 1-[4-(1-piperidin-1-ylprop-2-enylsulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea is C=CC(N1CCCCC1)S(=O)(=O)c1ccc(NC(=O)NCc2cncnc2)cc1.
What is the InChIKey of 1-[4-(1-piperidin-1-ylprop-2-enylsulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea?
The InChIKey is WSLCKBVDPCVEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-2-19(25-10-4-3-5-11-25)29(27,28)18-8-6-17(7-9-18)24-20(26)23-14-16-12-21-15-22-13-16/h2,6-9,12-13,15,19H,1,3-5,10-11,14H2,(H2,23,24,26).
What are the key properties of 1-[4-(1-piperidin-1-ylprop-2-enylsulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea?
1-[4-(1-piperidin-1-ylprop-2-enylsulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea has a molecular weight of 415.52 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-piperidin-1-ylprop-2-enylsulfonyl)phenyl]-3-(pyrimidin-5-ylmethyl)urea is sourced from PubChem (CID 174704660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).