1-[4-[3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C23H29N5O4S — CID 66610692

IUPAC1-[4-[3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCCC(CN3CCCC3=O)C2)cc1
InChIInChI=1S/C23H29N5O4S/c29-22-6-3-12-27(22)16-19-5-2-13-28(17-19)33(31,32)21-9-7-20(8-10-21)26-23(30)25-15-18-4-1-11-24-14-18/h1,4,7-11,14,19H,2-3,5-6,12-13,15-17H2,(H2,25,26,30)
InChIKeyDRQYLELSSMWLQD-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.43
Rot. Bonds7

About 1-[4-[3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610692) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 1-[4-[3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610692
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name1-[4-[3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCCC(CN3CCCC3=O)C2)cc1
InChIInChI=1S/C23H29N5O4S/c29-22-6-3-12-27(22)16-19-5-2-13-28(17-19)33(31,32)21-9-7-20(8-10-21)26-23(30)25-15-18-4-1-11-24-14-18/h1,4,7-11,14,19H,2-3,5-6,12-13,15-17H2,(H2,25,26,30)
InChIKeyDRQYLELSSMWLQD-UHFFFAOYSA-N
XLogP2.43
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(Piperidin-1-Ylsulfonyl)phenyl]-3-(Pyridin-3-Ylmethyl)thiourea
CID 2803102
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N-(4-{[(3-pyridinylmethyl)amino]sulfonyl}phenyl)acetamide
CID 538491
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1-[4-(Azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929243
N-[4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 56953736
1-[(4-Piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-3-ylmethyl)urea
CID 66609911
1-(4-(Phenylsulfonyl)phenyl)-3-(pyridin-3-ylmethyl)urea
CID 66610067
1-[4-(Phenylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610692) is 1-[4-[3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCCC(CN3CCCC3=O)C2)cc1.
What is the InChIKey of 1-[4-[3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is DRQYLELSSMWLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c29-22-6-3-12-27(22)16-19-5-2-13-28(17-19)33(31,32)21-9-7-20(8-10-21)26-23(30)25-15-18-4-1-11-24-14-18/h1,4,7-11,14,19H,2-3,5-6,12-13,15-17H2,(H2,25,26,30).
What are the key properties of 1-[4-[3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 471.58 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).