CID 134793141

C17H20F3N5O2S — CID 134793141

IUPAC—
SMILESO=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCn2c(nnc2C2CCCNC2)C1
InChIInChI=1S/C17H20F3N5O2S/c18-17(19,20)13-4-1-5-14(9-13)28(26,27)24-7-8-25-15(11-24)22-23-16(25)12-3-2-6-21-10-12/h1,4-5,9,12,21H,2-3,6-8,10-11H2
InChIKeyNOEOLABGVUYMGN-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.18
Rot. Bonds3

About CID 134793141

CID 134793141 (PubChem CID 134793141) has the molecular formula C17H20F3N5O2S and a molecular weight of 415.44 g/mol.

Molecular Properties

Compound NameCID 134793141
PubChem CID134793141
Molecular FormulaC17H20F3N5O2S
Molecular Weight415.44 g/mol
Exact Mass415.13
IUPAC Name—
SMILESO=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCn2c(nnc2C2CCCNC2)C1
InChIInChI=1S/C17H20F3N5O2S/c18-17(19,20)13-4-1-5-14(9-13)28(26,27)24-7-8-25-15(11-24)22-23-16(25)12-3-2-6-21-10-12/h1,4-5,9,12,21H,2-3,6-8,10-11H2
InChIKeyNOEOLABGVUYMGN-UHFFFAOYSA-N
XLogP2.18
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
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 134793141?
The IUPAC name of CID 134793141 (CID 134793141) is not available.
What is the SMILES notation for CID 134793141?
The canonical SMILES for CID 134793141 is O=[S+]([O-])(c1cccc(C(F)(F)F)c1)N1CCn2c(nnc2C2CCCNC2)C1.
What is the InChIKey of CID 134793141?
The InChIKey is NOEOLABGVUYMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2S/c18-17(19,20)13-4-1-5-14(9-13)28(26,27)24-7-8-25-15(11-24)22-23-16(25)12-3-2-6-21-10-12/h1,4-5,9,12,21H,2-3,6-8,10-11H2.
What are the key properties of CID 134793141?
CID 134793141 has a molecular weight of 415.44 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134793141 is sourced from PubChem (CID 134793141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).