1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C22H23N5O5S — CID 66611250

IUPAC1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C22H23N5O5S/c28-21(20-4-2-14-32-20)26-10-12-27(13-11-26)33(30,31)19-7-5-18(6-8-19)25-22(29)24-16-17-3-1-9-23-15-17/h1-9,14-15H,10-13,16H2,(H2,24,25,29)
InChIKeySNZNSAWLJLMFJI-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.14
Rot. Bonds6

About 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66611250) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66611250
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C22H23N5O5S/c28-21(20-4-2-14-32-20)26-10-12-27(13-11-26)33(30,31)19-7-5-18(6-8-19)25-22(29)24-16-17-3-1-9-23-15-17/h1-9,14-15H,10-13,16H2,(H2,24,25,29)
InChIKeySNZNSAWLJLMFJI-UHFFFAOYSA-N
XLogP2.14
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Furan-2-carboxylic acid {(S)-2-cyclohexyl-1-[(4S,7R)-7-methyl-3-oxo-1-(pyridine-2-sulfonyl)-azepan-4-ylcarbamoyl]-ethyl}-amide
CID 9893225
N-[(2S)-3-(4-methylcyclohexyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 10098917
N-[(2S)-3-(1-methylcyclohexyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 10325113
N-[(2S)-4-methyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide
CID 56670150
N-[(2R)-3-(1-methylcyclohexyl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 10076076
N-[(2S)-4,4-dimethyl-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopentan-2-yl]furan-2-carboxamide
CID 10118049
N-[(2S)-3-(cyclopenten-1-yl)-1-[[(4S,7R)-7-methyl-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 10414118
Furan-2-carboxylic acid {[(cyclopentylcarbamoyl-pyridin-3-yl-methyl)-phenethyl-carbamoyl]-methyl}-amide
CID 650641
Furan-2-carboxylic acid {[(cyclohexylcarbamoyl-pyridin-4-yl-methyl)-phenyl-carbamoyl]-methyl}-amide
CID 654585
Furan-2-carboxylic acid {[(cyclopentylcarbamoyl-pyridin-3-yl-methyl)-m-tolyl-carbamoyl]-methyl}-amide
CID 655816
N-[4-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)oxy]phenyl]furan-2-carboxamide
CID 2526980
N-{1-oxo-3-phenyl-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-2-yl}furan-2-carboxamide
CID 2955880

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66611250) is 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is SNZNSAWLJLMFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S/c28-21(20-4-2-14-32-20)26-10-12-27(13-11-26)33(30,31)19-7-5-18(6-8-19)25-22(29)24-16-17-3-1-9-23-15-17/h1-9,14-15H,10-13,16H2,(H2,24,25,29).
What are the key properties of 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 469.52 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66611250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).