CID 134805687

C24H29FN4O3S — CID 134805687

IUPAC—
SMILESC[S+](=O)([O-])N1CCC(Cn2ccc3c(N4CCOCC4)nc(-c4ccccc4F)cc32)CC1
InChIInChI=1S/C24H29FN4O3S/c1-33(30,31)29-10-6-18(7-11-29)17-28-9-8-20-23(28)16-22(19-4-2-3-5-21(19)25)26-24(20)27-12-14-32-15-13-27/h2-5,8-9,16,18H,6-7,10-15,17H2,1H3
InChIKeyLIWHTSYVDPXEJH-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.57
Rot. Bonds5

About CID 134805687

CID 134805687 (PubChem CID 134805687) has the molecular formula C24H29FN4O3S and a molecular weight of 472.59 g/mol.

Molecular Properties

Compound NameCID 134805687
PubChem CID134805687
Molecular FormulaC24H29FN4O3S
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC Name—
SMILESC[S+](=O)([O-])N1CCC(Cn2ccc3c(N4CCOCC4)nc(-c4ccccc4F)cc32)CC1
InChIInChI=1S/C24H29FN4O3S/c1-33(30,31)29-10-6-18(7-11-29)17-28-9-8-20-23(28)16-22(19-4-2-3-5-21(19)25)26-24(20)27-12-14-32-15-13-27/h2-5,8-9,16,18H,6-7,10-15,17H2,1H3
InChIKeyLIWHTSYVDPXEJH-UHFFFAOYSA-N
XLogP3.57
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134805687?
The IUPAC name of CID 134805687 (CID 134805687) is not available.
What is the SMILES notation for CID 134805687?
The canonical SMILES for CID 134805687 is C[S+](=O)([O-])N1CCC(Cn2ccc3c(N4CCOCC4)nc(-c4ccccc4F)cc32)CC1.
What is the InChIKey of CID 134805687?
The InChIKey is LIWHTSYVDPXEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3S/c1-33(30,31)29-10-6-18(7-11-29)17-28-9-8-20-23(28)16-22(19-4-2-3-5-21(19)25)26-24(20)27-12-14-32-15-13-27/h2-5,8-9,16,18H,6-7,10-15,17H2,1H3.
What are the key properties of CID 134805687?
CID 134805687 has a molecular weight of 472.59 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134805687 is sourced from PubChem (CID 134805687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).