CID 169241364

C27H26FIN4O3S — CID 169241364

IUPAC—
SMILESCc1nc(-c2ccccc2)sc1C(=O)NCCc1cc2c(c(-c3ccc(F)cc3)n1)OCC2C.NI=O
InChIInChI=1S/C27H24FN3O2S.H2INO/c1-16-15-33-24-22(16)14-21(31-23(24)18-8-10-20(28)11-9-18)12-13-29-26(32)25-17(2)30-27(34-25)19-6-4-3-5-7-19;2-1-3/h3-11,14,16H,12-13,15H2,1-2H3,(H,29,32);(H2,2,3)
InChIKeyZBXIRFWANBBYMK-UHFFFAOYSA-N
MW632.50 g/mol
LogP5.96
Rot. Bonds6

About CID 169241364

CID 169241364 (PubChem CID 169241364) has the molecular formula C27H26FIN4O3S and a molecular weight of 632.50 g/mol.

Molecular Properties

Compound NameCID 169241364
PubChem CID169241364
Molecular FormulaC27H26FIN4O3S
Molecular Weight632.50 g/mol
Exact Mass632.08
IUPAC Name—
SMILESCc1nc(-c2ccccc2)sc1C(=O)NCCc1cc2c(c(-c3ccc(F)cc3)n1)OCC2C.NI=O
InChIInChI=1S/C27H24FN3O2S.H2INO/c1-16-15-33-24-22(16)14-21(31-23(24)18-8-10-20(28)11-9-18)12-13-29-26(32)25-17(2)30-27(34-25)19-6-4-3-5-7-19;2-1-3/h3-11,14,16H,12-13,15H2,1-2H3,(H,29,32);(H2,2,3)
InChIKeyZBXIRFWANBBYMK-UHFFFAOYSA-N
XLogP5.96
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.50
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55666093
N-[2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-8-[(1-methylcyclopropyl)carbamoylamino]quinoline-6-carboxamide;sulfanol
CID 156718084
2-(4-fluorophenyl)-N-(5-hydroxypentyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788207
2-(4-fluorophenyl)-4-methyl-N-[2-(N-methylanilino)ethyl]-1,3-thiazole-5-carboxamide
CID 24552841
N-[2-(2-hydroxyphenyl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 110427150
N-[7-(4-fluorophenyl)-5-[2-(methylamino)ethyl]-2,3-dihydrofuro[2,3-c]pyridin-3-yl]formamide
CID 156718310
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 30550510
N-(4-acetamidobutyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 110356793
2-chloro-N-[2-[7-(3-chloro-4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-3-methyl-8-propoxyquinoline-6-carboxamide;formamide
CID 164910611
N-cyclododecyl-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788187
2-(4-fluorophenyl)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
CID 17399055
4-methyl-2-phenyl-N-(2-pyrrolidin-3-ylethyl)-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119534158

Frequently Asked Questions

What is the IUPAC name of CID 169241364?
The IUPAC name of CID 169241364 (CID 169241364) is not available.
What is the SMILES notation for CID 169241364?
The canonical SMILES for CID 169241364 is Cc1nc(-c2ccccc2)sc1C(=O)NCCc1cc2c(c(-c3ccc(F)cc3)n1)OCC2C.NI=O.
What is the InChIKey of CID 169241364?
The InChIKey is ZBXIRFWANBBYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2S.H2INO/c1-16-15-33-24-22(16)14-21(31-23(24)18-8-10-20(28)11-9-18)12-13-29-26(32)25-17(2)30-27(34-25)19-6-4-3-5-7-19;2-1-3/h3-11,14,16H,12-13,15H2,1-2H3,(H,29,32);(H2,2,3).
What are the key properties of CID 169241364?
CID 169241364 has a molecular weight of 632.50 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169241364 is sourced from PubChem (CID 169241364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).