CID 87897736

C28H33AsFN4O2S — CID 87897736

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc([As]C4CCCC4)n3)s2)CC1
InChIInChI=1S/C28H33AsFN4O2S/c1-28(2,3)36-27(35)34-16-13-19(14-17-34)25-33-23(18-8-10-21(30)11-9-18)24(37-25)22-12-15-31-26(32-22)29-20-6-4-5-7-20/h8-12,15,19-20H,4-7,13-14,16-17H2,1-3H3
InChIKeyHCFICWXUPKMJSV-UHFFFAOYSA-N
MW583.59 g/mol
LogP6.21
Rot. Bonds5

About CID 87897736

CID 87897736 (PubChem CID 87897736) has the molecular formula C28H33AsFN4O2S and a molecular weight of 583.59 g/mol.

Molecular Properties

Compound NameCID 87897736
PubChem CID87897736
Molecular FormulaC28H33AsFN4O2S
Molecular Weight583.59 g/mol
Exact Mass583.15
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc([As]C4CCCC4)n3)s2)CC1
InChIInChI=1S/C28H33AsFN4O2S/c1-28(2,3)36-27(35)34-16-13-19(14-17-34)25-33-23(18-8-10-21(30)11-9-18)24(37-25)22-12-15-31-26(32-22)29-20-6-4-5-7-20/h8-12,15,19-20H,4-7,13-14,16-17H2,1-3H3
InChIKeyHCFICWXUPKMJSV-UHFFFAOYSA-N
XLogP6.21
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.59
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine
CID 143376446
ethyl 4-[4-(4-methoxyphenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 15602828
N-[4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]cyclohexanecarboxamide
CID 90895100
tert-butyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-1-carboxylate
CID 86626634
tert-butyl 4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 172570400
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 4-[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 59486870
tert-butyl 4-(3-phenylpyrazin-2-yl)piperidine-1-carboxylate
CID 58547634
tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxylate
CID 153383485
tert-butyl 4-[2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
CID 90240395
ethyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 15604484
tert-butyl 4-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 175038811

Frequently Asked Questions

What is the IUPAC name of CID 87897736?
The IUPAC name of CID 87897736 (CID 87897736) is not available.
What is the SMILES notation for CID 87897736?
The canonical SMILES for CID 87897736 is CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc([As]C4CCCC4)n3)s2)CC1.
What is the InChIKey of CID 87897736?
The InChIKey is HCFICWXUPKMJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33AsFN4O2S/c1-28(2,3)36-27(35)34-16-13-19(14-17-34)25-33-23(18-8-10-21(30)11-9-18)24(37-25)22-12-15-31-26(32-22)29-20-6-4-5-7-20/h8-12,15,19-20H,4-7,13-14,16-17H2,1-3H3.
What are the key properties of CID 87897736?
CID 87897736 has a molecular weight of 583.59 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87897736 is sourced from PubChem (CID 87897736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).