CID 134788833

C16H19N5O3S — CID 134788833

IUPAC—
SMILESO=[S+]1([O-])NCC2(CCCN(Cc3cnccn3)C2)Oc2ncccc21
InChIInChI=1S/C16H19N5O3S/c22-25(23)14-3-1-5-19-15(14)24-16(11-20-25)4-2-8-21(12-16)10-13-9-17-6-7-18-13/h1,3,5-7,9H,2,4,8,10-12H2,(H-,20,22,23)
InChIKeyJZHMPRRZNQQBTH-UHFFFAOYSA-N
MW361.43 g/mol
LogP0.79
Rot. Bonds2

About CID 134788833

CID 134788833 (PubChem CID 134788833) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol.

Molecular Properties

Compound NameCID 134788833
PubChem CID134788833
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name—
SMILESO=[S+]1([O-])NCC2(CCCN(Cc3cnccn3)C2)Oc2ncccc21
InChIInChI=1S/C16H19N5O3S/c22-25(23)14-3-1-5-19-15(14)24-16(11-20-25)4-2-8-21(12-16)10-13-9-17-6-7-18-13/h1,3,5-7,9H,2,4,8,10-12H2,(H-,20,22,23)
InChIKeyJZHMPRRZNQQBTH-UHFFFAOYSA-N
XLogP0.79
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 134787908
CID 134787908
(6S)-8-pyrazin-2-yl-4-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97372432
CID 134793623
CID 134793623
CID 134793011
CID 134793011
(6R)-11-(pyridin-2-ylmethyl)-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494971
9-(pyridin-3-ylmethyl)-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 131660794
9-(pyridin-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 134072573
11-pyrazin-2-yl-2-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 131659145
(6S)-8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97372434
3-pyridin-2-yl-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134789271
3-phenyl-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134787877
8-(pyridin-2-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131643632

Frequently Asked Questions

What is the IUPAC name of CID 134788833?
The IUPAC name of CID 134788833 (CID 134788833) is not available.
What is the SMILES notation for CID 134788833?
The canonical SMILES for CID 134788833 is O=[S+]1([O-])NCC2(CCCN(Cc3cnccn3)C2)Oc2ncccc21.
What is the InChIKey of CID 134788833?
The InChIKey is JZHMPRRZNQQBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c22-25(23)14-3-1-5-19-15(14)24-16(11-20-25)4-2-8-21(12-16)10-13-9-17-6-7-18-13/h1,3,5-7,9H,2,4,8,10-12H2,(H-,20,22,23).
What are the key properties of CID 134788833?
CID 134788833 has a molecular weight of 361.43 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788833 is sourced from PubChem (CID 134788833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).