1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-3-ylethyl)urea

C20H26N4O3S — CID 55590542

IUPAC1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-3-ylethyl)urea
SMILESO=C(NCCc1cccnc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H26N4O3S/c25-20(22-12-10-17-5-4-11-21-15-17)23-16-18-6-8-19(9-7-18)28(26,27)24-13-2-1-3-14-24/h4-9,11,15H,1-3,10,12-14,16H2,(H2,22,23,25)
InChIKeyGULKVJOKXZFHIN-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.30
Rot. Bonds7

About 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-3-ylethyl)urea

1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-3-ylethyl)urea (PubChem CID 55590542) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-3-ylethyl)urea.

Molecular Properties

Compound Name1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-3-ylethyl)urea
PubChem CID55590542
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-3-ylethyl)urea
SMILESO=C(NCCc1cccnc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H26N4O3S/c25-20(22-12-10-17-5-4-11-21-15-17)23-16-18-6-8-19(9-7-18)28(26,27)24-13-2-1-3-14-24/h4-9,11,15H,1-3,10,12-14,16H2,(H2,22,23,25)
InChIKeyGULKVJOKXZFHIN-UHFFFAOYSA-N
XLogP2.30
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(pyridin-3-ylmethyl)-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126689
1-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)piperidine-4-carboxamide
CID 31398646
N-(2-phenylethyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126597
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazine-2-carboxamide
CID 51197502
1-(pyridin-3-ylmethyl)-3-(4-thiomorpholin-4-ylsulfonylphenyl)urea
CID 66610991
1-[4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610725
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55909982
5-(4-piperidin-1-ylsulfonylphenyl)-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide
CID 50837184
1-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610827
1-cyclopropyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 51273906
2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111136326

Frequently Asked Questions

What is the IUPAC name of 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-3-ylethyl)urea?
The IUPAC name of 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-3-ylethyl)urea (CID 55590542) is 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-3-ylethyl)urea.
What is the SMILES notation for 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-3-ylethyl)urea?
The canonical SMILES for 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-3-ylethyl)urea is O=C(NCCc1cccnc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-3-ylethyl)urea?
The InChIKey is GULKVJOKXZFHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c25-20(22-12-10-17-5-4-11-21-15-17)23-16-18-6-8-19(9-7-18)28(26,27)24-13-2-1-3-14-24/h4-9,11,15H,1-3,10,12-14,16H2,(H2,22,23,25).
What are the key properties of 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-3-ylethyl)urea?
1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-3-ylethyl)urea has a molecular weight of 402.52 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-3-ylethyl)urea is sourced from PubChem (CID 55590542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).