CID 134787628

C18H21N3O3S — CID 134787628

IUPAC—
SMILESO=[S+]1([O-])NC2(CCN(Cc3ccncc3)CC2)COc2ccccc21
InChIInChI=1S/C18H21N3O3S/c22-25(23)17-4-2-1-3-16(17)24-14-18(20-25)7-11-21(12-8-18)13-15-5-9-19-10-6-15/h1-6,9-10H,7-8,11-14H2,(H-,20,22,23)
InChIKeyCYUVTPGDJSUTPW-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.00
Rot. Bonds2

About CID 134787628

CID 134787628 (PubChem CID 134787628) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol.

Molecular Properties

Compound NameCID 134787628
PubChem CID134787628
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name—
SMILESO=[S+]1([O-])NC2(CCN(Cc3ccncc3)CC2)COc2ccccc21
InChIInChI=1S/C18H21N3O3S/c22-25(23)17-4-2-1-3-16(17)24-14-18(20-25)7-11-21(12-8-18)13-15-5-9-19-10-6-15/h1-6,9-10H,7-8,11-14H2,(H-,20,22,23)
InChIKeyCYUVTPGDJSUTPW-UHFFFAOYSA-N
XLogP2.00
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 134787628 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 134787628?
The IUPAC name of CID 134787628 (CID 134787628) is not available.
What is the SMILES notation for CID 134787628?
The canonical SMILES for CID 134787628 is O=[S+]1([O-])NC2(CCN(Cc3ccncc3)CC2)COc2ccccc21.
What is the InChIKey of CID 134787628?
The InChIKey is CYUVTPGDJSUTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-25(23)17-4-2-1-3-16(17)24-14-18(20-25)7-11-21(12-8-18)13-15-5-9-19-10-6-15/h1-6,9-10H,7-8,11-14H2,(H-,20,22,23).
What are the key properties of CID 134787628?
CID 134787628 has a molecular weight of 359.45 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787628 is sourced from PubChem (CID 134787628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).