CID 134793011

C18H22N4O2S — CID 134793011

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3cccnc3)CC2)Nc2ccccc21
InChIInChI=1S/C18H22N4O2S/c23-25(24)17-6-2-1-5-16(17)21-18(14-20-25)7-10-22(11-8-18)13-15-4-3-9-19-12-15/h1-6,9,12,21H,7-8,10-11,13-14H2,(H-,20,23,24)
InChIKeyHTFNANGPZKFMQM-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.04
Rot. Bonds2

About CID 134793011

CID 134793011 (PubChem CID 134793011) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol.

Molecular Properties

Compound NameCID 134793011
PubChem CID134793011
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCN(Cc3cccnc3)CC2)Nc2ccccc21
InChIInChI=1S/C18H22N4O2S/c23-25(24)17-6-2-1-5-16(17)21-18(14-20-25)7-10-22(11-8-18)13-15-4-3-9-19-12-15/h1-6,9,12,21H,7-8,10-11,13-14H2,(H-,20,23,24)
InChIKeyHTFNANGPZKFMQM-UHFFFAOYSA-N
XLogP2.04
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 134792210
CID 134792210
CID 134793012
CID 134793012
CID 134794919
CID 134794919
CID 134793474
CID 134793474
CID 134793742
CID 134793742
CID 134794165
CID 134794165
CID 134791990
CID 134791990
3-[(4,4-difluoropiperidin-1-yl)methyl]pyridine
CID 117007748
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
4-pyridin-3-yl-1-(pyridin-3-ylmethyl)piperidin-4-ol
CID 126470029
CID 134789278
CID 134789278
9-[(4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370659

Frequently Asked Questions

What is the IUPAC name of CID 134793011?
The IUPAC name of CID 134793011 (CID 134793011) is not available.
What is the SMILES notation for CID 134793011?
The canonical SMILES for CID 134793011 is O=[S+]1([O-])NCC2(CCN(Cc3cccnc3)CC2)Nc2ccccc21.
What is the InChIKey of CID 134793011?
The InChIKey is HTFNANGPZKFMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-25(24)17-6-2-1-5-16(17)21-18(14-20-25)7-10-22(11-8-18)13-15-4-3-9-19-12-15/h1-6,9,12,21H,7-8,10-11,13-14H2,(H-,20,23,24).
What are the key properties of CID 134793011?
CID 134793011 has a molecular weight of 358.47 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134793011 is sourced from PubChem (CID 134793011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).