1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea

C18H18N4O4S — CID 119032827

IUPAC1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESN#Cc1ccc(Oc2cccc(NC(=O)NCC3CCS(=O)(=O)C3)c2)nc1
InChIInChI=1S/C18H18N4O4S/c19-9-13-4-5-17(20-10-13)26-16-3-1-2-15(8-16)22-18(23)21-11-14-6-7-27(24,25)12-14/h1-5,8,10,14H,6-7,11-12H2,(H2,21,22,23)
InChIKeyLSHDGGHSSKQGCK-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.30
Rot. Bonds5

About 1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea

1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea (PubChem CID 119032827) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
PubChem CID119032827
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
SMILESN#Cc1ccc(Oc2cccc(NC(=O)NCC3CCS(=O)(=O)C3)c2)nc1
InChIInChI=1S/C18H18N4O4S/c19-9-13-4-5-17(20-10-13)26-16-3-1-2-15(8-16)22-18(23)21-11-14-6-7-27(24,25)12-14/h1-5,8,10,14H,6-7,11-12H2,(H2,21,22,23)
InChIKeyLSHDGGHSSKQGCK-UHFFFAOYSA-N
XLogP2.30
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea with MolForge

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Related Compounds

1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea
CID 47220631
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea
CID 95126841
N-(3-cyanophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9269904
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-methylphenoxy)phenyl]urea
CID 72887475
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea
CID 74240313
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(1H-pyrazol-4-yl)urea
CID 95129992
1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201
1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62132159
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(6-pyrazol-1-yl-3-pyridinyl)urea
CID 94179429
(3S)-N-[6-(3-ethylphenoxy)-3-pyridinyl]-1,1-dioxothiolane-3-carboxamide
CID 94008813

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The IUPAC name of 1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea (CID 119032827) is 1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The canonical SMILES for 1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea is N#Cc1ccc(Oc2cccc(NC(=O)NCC3CCS(=O)(=O)C3)c2)nc1.
What is the InChIKey of 1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
The InChIKey is LSHDGGHSSKQGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c19-9-13-4-5-17(20-10-13)26-16-3-1-2-15(8-16)22-18(23)21-11-14-6-7-27(24,25)12-14/h1-5,8,10,14H,6-7,11-12H2,(H2,21,22,23).
What are the key properties of 1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea?
1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea has a molecular weight of 386.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea is sourced from PubChem (CID 119032827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).