CID 167102161

C20H26N5O2S- — CID 167102161

IUPAC—
SMILESCC(C)/N=[S-](=O)/c1cnc(N2CCN(Cc3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C20H26N5O2S/c1-15(2)23-28(26)18-12-21-20(22-13-18)25-8-6-24(7-9-25)14-16-3-4-17-5-10-27-19(17)11-16/h3-4,11-13,15H,5-10,14H2,1-2H3/q-1
InChIKeyNXCFZIWURHXGPO-UHFFFAOYSA-N
MW400.53 g/mol
LogP2.65
Rot. Bonds5

About CID 167102161

CID 167102161 (PubChem CID 167102161) has the molecular formula C20H26N5O2S- and a molecular weight of 400.53 g/mol.

Molecular Properties

Compound NameCID 167102161
PubChem CID167102161
Molecular FormulaC20H26N5O2S-
Molecular Weight400.53 g/mol
Exact Mass400.18
IUPAC Name—
SMILESCC(C)/N=[S-](=O)/c1cnc(N2CCN(Cc3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C20H26N5O2S/c1-15(2)23-28(26)18-12-21-20(22-13-18)25-8-6-24(7-9-25)14-16-3-4-17-5-10-27-19(17)11-16/h3-4,11-13,15H,5-10,14H2,1-2H3/q-1
InChIKeyNXCFZIWURHXGPO-UHFFFAOYSA-N
XLogP2.65
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167102161?
The IUPAC name of CID 167102161 (CID 167102161) is not available.
What is the SMILES notation for CID 167102161?
The canonical SMILES for CID 167102161 is CC(C)/N=[S-](=O)/c1cnc(N2CCN(Cc3ccc4c(c3)OCC4)CC2)nc1.
What is the InChIKey of CID 167102161?
The InChIKey is NXCFZIWURHXGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N5O2S/c1-15(2)23-28(26)18-12-21-20(22-13-18)25-8-6-24(7-9-25)14-16-3-4-17-5-10-27-19(17)11-16/h3-4,11-13,15H,5-10,14H2,1-2H3/q-1.
What are the key properties of CID 167102161?
CID 167102161 has a molecular weight of 400.53 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167102161 is sourced from PubChem (CID 167102161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).