N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide

C25H22FN3OS — CID 4671771

IUPACN-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(C(Nc2ccccn2)c2ccc(F)cc2)c1C
InChIInChI=1S/C25H22FN3OS/c1-16-17(2)31-25(29-24(30)19-8-4-3-5-9-19)22(16)23(18-11-13-20(26)14-12-18)28-21-10-6-7-15-27-21/h3-15,23H,1-2H3,(H,27,28)(H,29,30)
InChIKeyDOWPCTVVLPTYDE-UHFFFAOYSA-N
MW431.54 g/mol
LogP6.35
Rot. Bonds6

About N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide

N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 4671771) has the molecular formula C25H22FN3OS and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
PubChem CID4671771
Molecular FormulaC25H22FN3OS
Molecular Weight431.54 g/mol
Exact Mass431.15
IUPAC NameN-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(C(Nc2ccccn2)c2ccc(F)cc2)c1C
InChIInChI=1S/C25H22FN3OS/c1-16-17(2)31-25(29-24(30)19-8-4-3-5-9-19)22(16)23(18-11-13-20(26)14-12-18)28-21-10-6-7-15-27-21/h3-15,23H,1-2H3,(H,27,28)(H,29,30)
InChIKeyDOWPCTVVLPTYDE-UHFFFAOYSA-N
XLogP6.35
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 4671771) is N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide is Cc1sc(NC(=O)c2ccccc2)c(C(Nc2ccccn2)c2ccc(F)cc2)c1C.
What is the InChIKey of N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The InChIKey is DOWPCTVVLPTYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3OS/c1-16-17(2)31-25(29-24(30)19-8-4-3-5-9-19)22(16)23(18-11-13-20(26)14-12-18)28-21-10-6-7-15-27-21/h3-15,23H,1-2H3,(H,27,28)(H,29,30).
What are the key properties of N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 431.54 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 4671771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).