CID 134789135

C20H25N3O2S — CID 134789135

IUPAC—
SMILESC[S+](=O)([O-])N1CC2(CCCN(Cc3ccccn3)C2)Cc2ccccc21
InChIInChI=1S/C20H25N3O2S/c1-26(24,25)23-16-20(13-17-7-2-3-9-19(17)23)10-6-12-22(15-20)14-18-8-4-5-11-21-18/h2-5,7-9,11H,6,10,12-16H2,1H3
InChIKeyDSBPUQJYCBTHEP-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.90
Rot. Bonds3

About CID 134789135

CID 134789135 (PubChem CID 134789135) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol.

Molecular Properties

Compound NameCID 134789135
PubChem CID134789135
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name—
SMILESC[S+](=O)([O-])N1CC2(CCCN(Cc3ccccn3)C2)Cc2ccccc21
InChIInChI=1S/C20H25N3O2S/c1-26(24,25)23-16-20(13-17-7-2-3-9-19(17)23)10-6-12-22(15-20)14-18-8-4-5-11-21-18/h2-5,7-9,11H,6,10,12-16H2,1H3
InChIKeyDSBPUQJYCBTHEP-UHFFFAOYSA-N
XLogP2.90
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,9-bis(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 131649183
CID 134788312
CID 134788312
3-methyl-1-(pyridin-2-ylmethyl)piperidin-3-ol
CID 115873664
(5S)-2-[(5-methylthiophen-2-yl)methyl]-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 97370344
(5R)-2-[(1-methylimidazol-2-yl)methyl]-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 97450006
9-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecane
CID 97450461
2-methoxy-1-[9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 131651444
pyridin-4-yl-[9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 131649206
morpholin-4-yl-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97450463
3,3,3-trifluoro-1-[2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]propan-1-one
CID 97450451
1-methyl-9-(pyridin-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 134078825
3-pyridin-2-yl-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134789271

Frequently Asked Questions

What is the IUPAC name of CID 134789135?
The IUPAC name of CID 134789135 (CID 134789135) is not available.
What is the SMILES notation for CID 134789135?
The canonical SMILES for CID 134789135 is C[S+](=O)([O-])N1CC2(CCCN(Cc3ccccn3)C2)Cc2ccccc21.
What is the InChIKey of CID 134789135?
The InChIKey is DSBPUQJYCBTHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-26(24,25)23-16-20(13-17-7-2-3-9-19(17)23)10-6-12-22(15-20)14-18-8-4-5-11-21-18/h2-5,7-9,11H,6,10,12-16H2,1H3.
What are the key properties of CID 134789135?
CID 134789135 has a molecular weight of 371.51 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789135 is sourced from PubChem (CID 134789135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).