N'-[4-(5-phenylthiophen-2-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide

C25H23N3OS — CID 127029410

IUPACN'-[4-(5-phenylthiophen-2-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide
SMILESCC(C)Oc1cc(/N=C(\N)c2ccccn2)ccc1-c1ccc(-c2ccccc2)s1
InChIInChI=1S/C25H23N3OS/c1-17(2)29-22-16-19(28-25(26)21-10-6-7-15-27-21)11-12-20(22)24-14-13-23(30-24)18-8-4-3-5-9-18/h3-17H,1-2H3,(H2,26,28)
InChIKeyAWHIDRGXJQRNCK-UHFFFAOYSA-N
MW413.55 g/mol
LogP6.30
Rot. Bonds6

About N'-[4-(5-phenylthiophen-2-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide

N'-[4-(5-phenylthiophen-2-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide (PubChem CID 127029410) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is N'-[4-(5-phenylthiophen-2-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-(5-phenylthiophen-2-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide
PubChem CID127029410
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC NameN'-[4-(5-phenylthiophen-2-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide
SMILESCC(C)Oc1cc(/N=C(\N)c2ccccn2)ccc1-c1ccc(-c2ccccc2)s1
InChIInChI=1S/C25H23N3OS/c1-17(2)29-22-16-19(28-25(26)21-10-6-7-15-27-21)11-12-20(22)24-14-13-23(30-24)18-8-4-3-5-9-18/h3-17H,1-2H3,(H2,26,28)
InChIKeyAWHIDRGXJQRNCK-UHFFFAOYSA-N
XLogP6.30
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(5-phenylthiophen-2-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide?
The IUPAC name of N'-[4-(5-phenylthiophen-2-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide (CID 127029410) is N'-[4-(5-phenylthiophen-2-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide.
What is the SMILES notation for N'-[4-(5-phenylthiophen-2-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide?
The canonical SMILES for N'-[4-(5-phenylthiophen-2-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide is CC(C)Oc1cc(/N=C(\N)c2ccccn2)ccc1-c1ccc(-c2ccccc2)s1.
What is the InChIKey of N'-[4-(5-phenylthiophen-2-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide?
The InChIKey is AWHIDRGXJQRNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-17(2)29-22-16-19(28-25(26)21-10-6-7-15-27-21)11-12-20(22)24-14-13-23(30-24)18-8-4-3-5-9-18/h3-17H,1-2H3,(H2,26,28).
What are the key properties of N'-[4-(5-phenylthiophen-2-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide?
N'-[4-(5-phenylthiophen-2-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide has a molecular weight of 413.55 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(5-phenylthiophen-2-yl)-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide is sourced from PubChem (CID 127029410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).