CID 163859432

C22H25F2N3O3S — CID 163859432

IUPAC—
SMILESCC1(C)COC(C(=CN)/[S-](=O)=N/C(=O)C=Cc2c3c(c(F)c4c2CC(F)C4)CCC3)=[NH+]1
InChIInChI=1S/C22H24F2N3O3S/c1-22(2)11-30-21(26-22)18(10-25)31(29)27-19(28)7-6-14-13-4-3-5-15(13)20(24)17-9-12(23)8-16(14)17/h6-7,10,12H,3-5,8-9,11,25H2,1-2H3/q-1/p+1
InChIKeyNGXQHGPSZSFMFX-UHFFFAOYSA-O
MW449.52 g/mol
LogP1.53
Rot. Bonds4

About CID 163859432

CID 163859432 (PubChem CID 163859432) has the molecular formula C22H25F2N3O3S and a molecular weight of 449.52 g/mol.

Molecular Properties

Compound NameCID 163859432
PubChem CID163859432
Molecular FormulaC22H25F2N3O3S
Molecular Weight449.52 g/mol
Exact Mass449.16
IUPAC Name—
SMILESCC1(C)COC(C(=CN)/[S-](=O)=N/C(=O)C=Cc2c3c(c(F)c4c2CC(F)C4)CCC3)=[NH+]1
InChIInChI=1S/C22H24F2N3O3S/c1-22(2)11-30-21(26-22)18(10-25)31(29)27-19(28)7-6-14-13-4-3-5-15(13)20(24)17-9-12(23)8-16(14)17/h6-7,10,12H,3-5,8-9,11,25H2,1-2H3/q-1/p+1
InChIKeyNGXQHGPSZSFMFX-UHFFFAOYSA-O
XLogP1.53
TPSA95.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163859432?
The IUPAC name of CID 163859432 (CID 163859432) is not available.
What is the SMILES notation for CID 163859432?
The canonical SMILES for CID 163859432 is CC1(C)COC(C(=CN)/[S-](=O)=N/C(=O)C=Cc2c3c(c(F)c4c2CC(F)C4)CCC3)=[NH+]1.
What is the InChIKey of CID 163859432?
The InChIKey is NGXQHGPSZSFMFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24F2N3O3S/c1-22(2)11-30-21(26-22)18(10-25)31(29)27-19(28)7-6-14-13-4-3-5-15(13)20(24)17-9-12(23)8-16(14)17/h6-7,10,12H,3-5,8-9,11,25H2,1-2H3/q-1/p+1.
What are the key properties of CID 163859432?
CID 163859432 has a molecular weight of 449.52 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163859432 is sourced from PubChem (CID 163859432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).