CID 134793742

C18H27N3O2S — CID 134793742

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCN(CC3CCCCC3)C2)Nc2ccccc21
InChIInChI=1S/C18H27N3O2S/c22-24(23)17-9-5-4-8-16(17)20-18(13-19-24)10-11-21(14-18)12-15-6-2-1-3-7-15/h4-5,8-9,15,20H,1-3,6-7,10-14H2,(H-,19,22,23)
InChIKeyUFTAKYYAFCHSLJ-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.63
Rot. Bonds2

About CID 134793742

CID 134793742 (PubChem CID 134793742) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol.

Molecular Properties

Compound NameCID 134793742
PubChem CID134793742
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCN(CC3CCCCC3)C2)Nc2ccccc21
InChIInChI=1S/C18H27N3O2S/c22-24(23)17-9-5-4-8-16(17)20-18(13-19-24)10-11-21(14-18)12-15-6-2-1-3-7-15/h4-5,8-9,15,20H,1-3,6-7,10-14H2,(H-,19,22,23)
InChIKeyUFTAKYYAFCHSLJ-UHFFFAOYSA-N
XLogP2.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 134793742?
The IUPAC name of CID 134793742 (CID 134793742) is not available.
What is the SMILES notation for CID 134793742?
The canonical SMILES for CID 134793742 is O=[S+]1([O-])NCC2(CCN(CC3CCCCC3)C2)Nc2ccccc21.
What is the InChIKey of CID 134793742?
The InChIKey is UFTAKYYAFCHSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c22-24(23)17-9-5-4-8-16(17)20-18(13-19-24)10-11-21(14-18)12-15-6-2-1-3-7-15/h4-5,8-9,15,20H,1-3,6-7,10-14H2,(H-,19,22,23).
What are the key properties of CID 134793742?
CID 134793742 has a molecular weight of 349.50 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134793742 is sourced from PubChem (CID 134793742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).