1-[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-hydroxycyclohexyl)urea

C16H18ClFN6O4 — CID 137280188

IUPAC1-[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-hydroxycyclohexyl)urea
SMILESO=C(Nc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO)NC1CCC(O)CC1
InChIInChI=1S/C16H18ClFN6O4/c17-11-7-9(3-6-12(11)18)19-14(22-27)13-15(24-28-23-13)21-16(26)20-8-1-4-10(25)5-2-8/h3,6-8,10,25,27H,1-2,4-5H2,(H,19,22)(H2,20,21,24,26)
InChIKeyWSXKETIAQACPAI-UHFFFAOYSA-N
MW412.81 g/mol
LogP2.34
Rot. Bonds4

About 1-[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-hydroxycyclohexyl)urea

1-[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-hydroxycyclohexyl)urea (PubChem CID 137280188) has the molecular formula C16H18ClFN6O4 and a molecular weight of 412.81 g/mol. Its IUPAC name is 1-[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-hydroxycyclohexyl)urea.

Molecular Properties

Compound Name1-[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-hydroxycyclohexyl)urea
PubChem CID137280188
Molecular FormulaC16H18ClFN6O4
Molecular Weight412.81 g/mol
Exact Mass412.11
IUPAC Name1-[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-hydroxycyclohexyl)urea
SMILESO=C(Nc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO)NC1CCC(O)CC1
InChIInChI=1S/C16H18ClFN6O4/c17-11-7-9(3-6-12(11)18)19-14(22-27)13-15(24-28-23-13)21-16(26)20-8-1-4-10(25)5-2-8/h3,6-8,10,25,27H,1-2,4-5H2,(H,19,22)(H2,20,21,24,26)
InChIKeyWSXKETIAQACPAI-UHFFFAOYSA-N
XLogP2.34
TPSA144.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.81
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-hydroxycyclohexyl)urea?
The IUPAC name of 1-[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-hydroxycyclohexyl)urea (CID 137280188) is 1-[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-hydroxycyclohexyl)urea.
What is the SMILES notation for 1-[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-hydroxycyclohexyl)urea?
The canonical SMILES for 1-[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-hydroxycyclohexyl)urea is O=C(Nc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO)NC1CCC(O)CC1.
What is the InChIKey of 1-[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-hydroxycyclohexyl)urea?
The InChIKey is WSXKETIAQACPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN6O4/c17-11-7-9(3-6-12(11)18)19-14(22-27)13-15(24-28-23-13)21-16(26)20-8-1-4-10(25)5-2-8/h3,6-8,10,25,27H,1-2,4-5H2,(H,19,22)(H2,20,21,24,26).
What are the key properties of 1-[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-hydroxycyclohexyl)urea?
1-[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-hydroxycyclohexyl)urea has a molecular weight of 412.81 g/mol, XLogP of 2.34, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-hydroxycyclohexyl)urea is sourced from PubChem (CID 137280188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).