3-amino-4-(2-fluorophenyl)-N-[4-(3-pyridin-4-ylphenyl)thian-4-yl]butanamide

C26H28FN3OS — CID 143477235

IUPAC3-amino-4-(2-fluorophenyl)-N-[4-(3-pyridin-4-ylphenyl)thian-4-yl]butanamide
SMILESNC(CC(=O)NC1(c2cccc(-c3ccncc3)c2)CCSCC1)Cc1ccccc1F
InChIInChI=1S/C26H28FN3OS/c27-24-7-2-1-4-21(24)17-23(28)18-25(31)30-26(10-14-32-15-11-26)22-6-3-5-20(16-22)19-8-12-29-13-9-19/h1-9,12-13,16,23H,10-11,14-15,17-18,28H2,(H,30,31)
InChIKeyOUBLGCBISFPDIQ-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.69
Rot. Bonds7

About 3-amino-4-(2-fluorophenyl)-N-[4-(3-pyridin-4-ylphenyl)thian-4-yl]butanamide

3-amino-4-(2-fluorophenyl)-N-[4-(3-pyridin-4-ylphenyl)thian-4-yl]butanamide (PubChem CID 143477235) has the molecular formula C26H28FN3OS and a molecular weight of 449.60 g/mol. Its IUPAC name is 3-amino-4-(2-fluorophenyl)-N-[4-(3-pyridin-4-ylphenyl)thian-4-yl]butanamide.

Molecular Properties

Compound Name3-amino-4-(2-fluorophenyl)-N-[4-(3-pyridin-4-ylphenyl)thian-4-yl]butanamide
PubChem CID143477235
Molecular FormulaC26H28FN3OS
Molecular Weight449.60 g/mol
Exact Mass449.19
IUPAC Name3-amino-4-(2-fluorophenyl)-N-[4-(3-pyridin-4-ylphenyl)thian-4-yl]butanamide
SMILESNC(CC(=O)NC1(c2cccc(-c3ccncc3)c2)CCSCC1)Cc1ccccc1F
InChIInChI=1S/C26H28FN3OS/c27-24-7-2-1-4-21(24)17-23(28)18-25(31)30-26(10-14-32-15-11-26)22-6-3-5-20(16-22)19-8-12-29-13-9-19/h1-9,12-13,16,23H,10-11,14-15,17-18,28H2,(H,30,31)
InChIKeyOUBLGCBISFPDIQ-UHFFFAOYSA-N
XLogP4.69
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-fluorophenyl)-N-[4-(3-pyridin-4-ylphenyl)thian-4-yl]butanamide?
The IUPAC name of 3-amino-4-(2-fluorophenyl)-N-[4-(3-pyridin-4-ylphenyl)thian-4-yl]butanamide (CID 143477235) is 3-amino-4-(2-fluorophenyl)-N-[4-(3-pyridin-4-ylphenyl)thian-4-yl]butanamide.
What is the SMILES notation for 3-amino-4-(2-fluorophenyl)-N-[4-(3-pyridin-4-ylphenyl)thian-4-yl]butanamide?
The canonical SMILES for 3-amino-4-(2-fluorophenyl)-N-[4-(3-pyridin-4-ylphenyl)thian-4-yl]butanamide is NC(CC(=O)NC1(c2cccc(-c3ccncc3)c2)CCSCC1)Cc1ccccc1F.
What is the InChIKey of 3-amino-4-(2-fluorophenyl)-N-[4-(3-pyridin-4-ylphenyl)thian-4-yl]butanamide?
The InChIKey is OUBLGCBISFPDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3OS/c27-24-7-2-1-4-21(24)17-23(28)18-25(31)30-26(10-14-32-15-11-26)22-6-3-5-20(16-22)19-8-12-29-13-9-19/h1-9,12-13,16,23H,10-11,14-15,17-18,28H2,(H,30,31).
What are the key properties of 3-amino-4-(2-fluorophenyl)-N-[4-(3-pyridin-4-ylphenyl)thian-4-yl]butanamide?
3-amino-4-(2-fluorophenyl)-N-[4-(3-pyridin-4-ylphenyl)thian-4-yl]butanamide has a molecular weight of 449.60 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-fluorophenyl)-N-[4-(3-pyridin-4-ylphenyl)thian-4-yl]butanamide is sourced from PubChem (CID 143477235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).