1-[3-[[(3aS,5R)-2-methyl-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-5-yl]oxy]-5-fluorophenyl]-1-hydroxy-3-pyridin-3-ylurea

C18H20FN5O5S — CID 87244404

IUPAC1-[3-[[(3aS,5R)-2-methyl-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-5-yl]oxy]-5-fluorophenyl]-1-hydroxy-3-pyridin-3-ylurea
SMILESCN1C[C@@H]2C[C@@H](Oc3cc(F)cc(N(O)C(=O)Nc4cccnc4)c3)CN2S1(=O)=O
InChIInChI=1S/C18H20FN5O5S/c1-22-10-15-8-17(11-23(15)30(22,27)28)29-16-6-12(19)5-14(7-16)24(26)18(25)21-13-3-2-4-20-9-13/h2-7,9,15,17,26H,8,10-11H2,1H3,(H,21,25)/t15-,17+/m0/s1
InChIKeyJPZVMHBHUQSQEQ-DOTOQJQBSA-N
MW437.45 g/mol
LogP1.66
Rot. Bonds4

About 1-[3-[[(3aS,5R)-2-methyl-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-5-yl]oxy]-5-fluorophenyl]-1-hydroxy-3-pyridin-3-ylurea

1-[3-[[(3aS,5R)-2-methyl-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-5-yl]oxy]-5-fluorophenyl]-1-hydroxy-3-pyridin-3-ylurea (PubChem CID 87244404) has the molecular formula C18H20FN5O5S and a molecular weight of 437.45 g/mol. Its IUPAC name is 1-[3-[[(3aS,5R)-2-methyl-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-5-yl]oxy]-5-fluorophenyl]-1-hydroxy-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[3-[[(3aS,5R)-2-methyl-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-5-yl]oxy]-5-fluorophenyl]-1-hydroxy-3-pyridin-3-ylurea
PubChem CID87244404
Molecular FormulaC18H20FN5O5S
Molecular Weight437.45 g/mol
Exact Mass437.12
IUPAC Name1-[3-[[(3aS,5R)-2-methyl-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-5-yl]oxy]-5-fluorophenyl]-1-hydroxy-3-pyridin-3-ylurea
SMILESCN1C[C@@H]2C[C@@H](Oc3cc(F)cc(N(O)C(=O)Nc4cccnc4)c3)CN2S1(=O)=O
InChIInChI=1S/C18H20FN5O5S/c1-22-10-15-8-17(11-23(15)30(22,27)28)29-16-6-12(19)5-14(7-16)24(26)18(25)21-13-3-2-4-20-9-13/h2-7,9,15,17,26H,8,10-11H2,1H3,(H,21,25)/t15-,17+/m0/s1
InChIKeyJPZVMHBHUQSQEQ-DOTOQJQBSA-N
XLogP1.66
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-[[(3aS,5R)-2-methyl-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-5-yl]oxy]-5-fluorophenyl]-1-hydroxy-3-pyridin-3-ylurea with MolForge

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Related Compounds

sodium;tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;1,3-diaminopropan-2-ol;1-[3-[(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)oxy]-5-fluorophenyl]-3-pyridin-3-ylurea;hydroxide
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(1S,5R,6R)-3-methyl-N-pyridin-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3aS,5R)-2-methyl-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-5-yl]oxy]-5-fluorophenyl]-1-hydroxy-3-pyridin-3-ylurea?
The IUPAC name of 1-[3-[[(3aS,5R)-2-methyl-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-5-yl]oxy]-5-fluorophenyl]-1-hydroxy-3-pyridin-3-ylurea (CID 87244404) is 1-[3-[[(3aS,5R)-2-methyl-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-5-yl]oxy]-5-fluorophenyl]-1-hydroxy-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[3-[[(3aS,5R)-2-methyl-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-5-yl]oxy]-5-fluorophenyl]-1-hydroxy-3-pyridin-3-ylurea?
The canonical SMILES for 1-[3-[[(3aS,5R)-2-methyl-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-5-yl]oxy]-5-fluorophenyl]-1-hydroxy-3-pyridin-3-ylurea is CN1C[C@@H]2C[C@@H](Oc3cc(F)cc(N(O)C(=O)Nc4cccnc4)c3)CN2S1(=O)=O.
What is the InChIKey of 1-[3-[[(3aS,5R)-2-methyl-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-5-yl]oxy]-5-fluorophenyl]-1-hydroxy-3-pyridin-3-ylurea?
The InChIKey is JPZVMHBHUQSQEQ-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H20FN5O5S/c1-22-10-15-8-17(11-23(15)30(22,27)28)29-16-6-12(19)5-14(7-16)24(26)18(25)21-13-3-2-4-20-9-13/h2-7,9,15,17,26H,8,10-11H2,1H3,(H,21,25)/t15-,17+/m0/s1.
What are the key properties of 1-[3-[[(3aS,5R)-2-methyl-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-5-yl]oxy]-5-fluorophenyl]-1-hydroxy-3-pyridin-3-ylurea?
1-[3-[[(3aS,5R)-2-methyl-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-5-yl]oxy]-5-fluorophenyl]-1-hydroxy-3-pyridin-3-ylurea has a molecular weight of 437.45 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3aS,5R)-2-methyl-1,1-dioxo-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b][1,2,5]thiadiazol-5-yl]oxy]-5-fluorophenyl]-1-hydroxy-3-pyridin-3-ylurea is sourced from PubChem (CID 87244404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).