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

C23H29N5O4S — CID 66611217

IUPAC1-[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC(CN3CCCC3=O)CC2)cc1
InChIInChI=1S/C23H29N5O4S/c29-22-4-2-12-27(22)17-18-9-13-28(14-10-18)33(31,32)21-7-5-20(6-8-21)26-23(30)25-16-19-3-1-11-24-15-19/h1,3,5-8,11,15,18H,2,4,9-10,12-14,16-17H2,(H2,25,26,30)
InChIKeyQAOFTRDTXMTTLG-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.43
Rot. Bonds7

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

1-[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66611217) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 1-[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66611217
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name1-[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC(CN3CCCC3=O)CC2)cc1
InChIInChI=1S/C23H29N5O4S/c29-22-4-2-12-27(22)17-18-9-13-28(14-10-18)33(31,32)21-7-5-20(6-8-21)26-23(30)25-16-19-3-1-11-24-15-19/h1,3,5-8,11,15,18H,2,4,9-10,12-14,16-17H2,(H2,25,26,30)
InChIKeyQAOFTRDTXMTTLG-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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CID 659759
N-[4-(piperidinosulfonyl)phenyl]-N'-(4-pyridylmethyl)thiourea
CID 2803101
Piperazine moiety, 6
CID 57339813
3-[(4-acetamidophenyl)sulfonylamino]-N-(4-methyl-2-pyridinyl)propanamide
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CID 538491
N-[2,5-dioxo-1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)imidazolidin-4-yl]benzenesulfonamide
CID 3244016
1-[(4-Piperidin-1-ylsulfonylphenyl)methyl]-3-pyridin-3-ylurea
CID 51264526
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66611217) is 1-[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCC(CN3CCCC3=O)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is QAOFTRDTXMTTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c29-22-4-2-12-27(22)17-18-9-13-28(14-10-18)33(31,32)21-7-5-20(6-8-21)26-23(30)25-16-19-3-1-11-24-15-19/h1,3,5-8,11,15,18H,2,4,9-10,12-14,16-17H2,(H2,25,26,30).
What are the key properties of 1-[4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[4-[(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-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66611217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).