N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-1-sulfonamide

C28H23FN6O3S — CID 162395882

IUPACN-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-1-sulfonamide
SMILESO=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3occn23)n1)c1cccc2ccccc12
InChIInChI=1S/C28H23FN6O3S/c29-21-9-3-8-20(18-21)25-26(35-16-17-38-28(35)34-25)23-12-15-31-27(33-23)30-13-5-14-32-39(36,37)24-11-4-7-19-6-1-2-10-22(19)24/h1-4,6-12,15-18,32H,5,13-14H2,(H,30,31,33)
InChIKeyYQCMPKCVUAARKB-UHFFFAOYSA-N
MW542.60 g/mol
LogP5.12
Rot. Bonds9

About N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-1-sulfonamide

N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-1-sulfonamide (PubChem CID 162395882) has the molecular formula C28H23FN6O3S and a molecular weight of 542.60 g/mol. Its IUPAC name is N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-1-sulfonamide
PubChem CID162395882
Molecular FormulaC28H23FN6O3S
Molecular Weight542.60 g/mol
Exact Mass542.15
IUPAC NameN-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-1-sulfonamide
SMILESO=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3occn23)n1)c1cccc2ccccc12
InChIInChI=1S/C28H23FN6O3S/c29-21-9-3-8-20(18-21)25-26(35-16-17-38-28(35)34-25)23-12-15-31-27(33-23)30-13-5-14-32-39(36,37)24-11-4-7-19-6-1-2-10-22(19)24/h1-4,6-12,15-18,32H,5,13-14H2,(H,30,31,33)
InChIKeyYQCMPKCVUAARKB-UHFFFAOYSA-N
XLogP5.12
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-1-sulfonamide (CID 162395882) is N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-1-sulfonamide is O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3occn23)n1)c1cccc2ccccc12.
What is the InChIKey of N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-1-sulfonamide?
The InChIKey is YQCMPKCVUAARKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O3S/c29-21-9-3-8-20(18-21)25-26(35-16-17-38-28(35)34-25)23-12-15-31-27(33-23)30-13-5-14-32-39(36,37)24-11-4-7-19-6-1-2-10-22(19)24/h1-4,6-12,15-18,32H,5,13-14H2,(H,30,31,33).
What are the key properties of N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-1-sulfonamide?
N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-1-sulfonamide has a molecular weight of 542.60 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 162395882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).