CID 134787889

C16H17N3O3S2 — CID 134787889

IUPAC—
SMILESO=[S+]([O-])(c1cccs1)N1CCCC2(CC(c3ccccn3)=NO2)C1
InChIInChI=1S/C16H17N3O3S2/c20-24(21,15-6-3-10-23-15)19-9-4-7-16(12-19)11-14(18-22-16)13-5-1-2-8-17-13/h1-3,5-6,8,10H,4,7,9,11-12H2
InChIKeyBZYZQLYJYWCHQT-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.71
Rot. Bonds3

About CID 134787889

CID 134787889 (PubChem CID 134787889) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol.

Molecular Properties

Compound NameCID 134787889
PubChem CID134787889
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Name—
SMILESO=[S+]([O-])(c1cccs1)N1CCCC2(CC(c3ccccn3)=NO2)C1
InChIInChI=1S/C16H17N3O3S2/c20-24(21,15-6-3-10-23-15)19-9-4-7-16(12-19)11-14(18-22-16)13-5-1-2-8-17-13/h1-3,5-6,8,10H,4,7,9,11-12H2
InChIKeyBZYZQLYJYWCHQT-UHFFFAOYSA-N
XLogP2.71
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl-(3-pyridin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl)methanone
CID 134787749
3-pyridin-2-yl-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134789271
8-phenyl-3-pyridin-2-yl-1-oxa-2-azaspiro[4.5]dec-2-ene
CID 11976180
3-phenyl-9-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134787877
CID 134791671
CID 134791671
CID 134790905
CID 134790905
N-methyl-N-(pyridin-2-ylmethyl)-9-(pyrrolidine-1-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 134075221
(5S)-N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 97396100
CID 134810649
CID 134810649
platinum;bis(2-thiophen-2-ylpyridine)
CID 87764255
1-(3-pyridin-2-ylpyrrolidin-1-yl)-2-thiophen-2-ylethanone
CID 71801548
9-cyclopropylsulfonyl-N-methyl-N-(pyridin-2-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 155875708

Frequently Asked Questions

What is the IUPAC name of CID 134787889?
The IUPAC name of CID 134787889 (CID 134787889) is not available.
What is the SMILES notation for CID 134787889?
The canonical SMILES for CID 134787889 is O=[S+]([O-])(c1cccs1)N1CCCC2(CC(c3ccccn3)=NO2)C1.
What is the InChIKey of CID 134787889?
The InChIKey is BZYZQLYJYWCHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c20-24(21,15-6-3-10-23-15)19-9-4-7-16(12-19)11-14(18-22-16)13-5-1-2-8-17-13/h1-3,5-6,8,10H,4,7,9,11-12H2.
What are the key properties of CID 134787889?
CID 134787889 has a molecular weight of 363.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787889 is sourced from PubChem (CID 134787889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).