(2Z)-3-amino-6-propan-2-yl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate

C16H19N5O2S — CID 53277304

IUPAC(2Z)-3-amino-6-propan-2-yl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate
SMILESCC(C)c1ccc2c(N)c(/C([O-])=N/c3c[n+](C(C)C)no3)sc2n1
InChIInChI=1S/C16H19N5O2S/c1-8(2)11-6-5-10-13(17)14(24-16(10)18-11)15(22)19-12-7-21(9(3)4)20-23-12/h5-9H,1-4H3,(H2-,17,19,20,22)
InChIKeyARRZLCCMZRNFAE-UHFFFAOYSA-N
MW345.43 g/mol
LogP2.30
Rot. Bonds4

About (2Z)-3-amino-6-propan-2-yl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate

(2Z)-3-amino-6-propan-2-yl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate (PubChem CID 53277304) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is (2Z)-3-amino-6-propan-2-yl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate.

Molecular Properties

Compound Name(2Z)-3-amino-6-propan-2-yl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate
PubChem CID53277304
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name(2Z)-3-amino-6-propan-2-yl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate
SMILESCC(C)c1ccc2c(N)c(/C([O-])=N/c3c[n+](C(C)C)no3)sc2n1
InChIInChI=1S/C16H19N5O2S/c1-8(2)11-6-5-10-13(17)14(24-16(10)18-11)15(22)19-12-7-21(9(3)4)20-23-12/h5-9H,1-4H3,(H2-,17,19,20,22)
InChIKeyARRZLCCMZRNFAE-UHFFFAOYSA-N
XLogP2.30
TPSA104.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-3-amino-N-(3-propan-2-yloxadiazol-3-ium-5-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboximidate
CID 133693637
(2Z)-3-amino-6-phenyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboximidate
CID 133693663
(2Z)-3-amino-4-methyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboximidate
CID 133693884
(2Z)-3-amino-6-phenyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboximidate
CID 133693901
(2Z)-3-amino-6-(4-methoxyphenyl)-N-(3-propan-2-yloxadiazol-3-ium-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboximidate
CID 133693921
(2Z)-3-amino-6-naphthalen-1-yl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboximidate
CID 133693947
(2Z)-3-amino-6-(4-chlorophenyl)-4-(3-fluorophenyl)-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate
CID 133693951
(2Z)-3-amino-6-(4-chlorophenyl)-N-(3-propan-2-yloxadiazol-3-ium-5-yl)-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboximidate
CID 133693953
(2Z)-3-amino-6-(4-fluorophenyl)-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate
CID 133693959
(2E)-3-amino-4-(2,4-difluorophenyl)-6-naphthalen-1-yl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate
CID 133693961
(2E)-3-amino-6-(4-chlorophenyl)-4-(2,4-difluorophenyl)-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate
CID 133693963
(2Z)-3-amino-4-(2,4-difluorophenyl)-6-phenyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate
CID 133693967

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-amino-6-propan-2-yl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate?
The IUPAC name of (2Z)-3-amino-6-propan-2-yl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate (CID 53277304) is (2Z)-3-amino-6-propan-2-yl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate.
What is the SMILES notation for (2Z)-3-amino-6-propan-2-yl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate?
The canonical SMILES for (2Z)-3-amino-6-propan-2-yl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate is CC(C)c1ccc2c(N)c(/C([O-])=N/c3c[n+](C(C)C)no3)sc2n1.
What is the InChIKey of (2Z)-3-amino-6-propan-2-yl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate?
The InChIKey is ARRZLCCMZRNFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-8(2)11-6-5-10-13(17)14(24-16(10)18-11)15(22)19-12-7-21(9(3)4)20-23-12/h5-9H,1-4H3,(H2-,17,19,20,22).
What are the key properties of (2Z)-3-amino-6-propan-2-yl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate?
(2Z)-3-amino-6-propan-2-yl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate has a molecular weight of 345.43 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-amino-6-propan-2-yl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)thieno[2,3-b]pyridine-2-carboximidate is sourced from PubChem (CID 53277304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).