N'-(4-fluorophenyl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanediamide

C26H22FN3O2S — CID 108762347

IUPACN'-(4-fluorophenyl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanediamide
SMILESO=C(CCC(=O)Nc1ccc(F)cc1)NCc1ccc(-c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C26H22FN3O2S/c27-21-10-12-22(13-11-21)29-25(32)15-14-24(31)28-16-18-6-8-20(9-7-18)26-30-23(17-33-26)19-4-2-1-3-5-19/h1-13,17H,14-16H2,(H,28,31)(H,29,32)
InChIKeyBVAWFODYPVVKBK-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.65
Rot. Bonds8

About N'-(4-fluorophenyl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanediamide

N'-(4-fluorophenyl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanediamide (PubChem CID 108762347) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is N'-(4-fluorophenyl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanediamide.

Molecular Properties

Compound NameN'-(4-fluorophenyl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanediamide
PubChem CID108762347
Molecular FormulaC26H22FN3O2S
Molecular Weight459.55 g/mol
Exact Mass459.14
IUPAC NameN'-(4-fluorophenyl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanediamide
SMILESO=C(CCC(=O)Nc1ccc(F)cc1)NCc1ccc(-c2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C26H22FN3O2S/c27-21-10-12-22(13-11-21)29-25(32)15-14-24(31)28-16-18-6-8-20(9-7-18)26-30-23(17-33-26)19-4-2-1-3-5-19/h1-13,17H,14-16H2,(H,28,31)(H,29,32)
InChIKeyBVAWFODYPVVKBK-UHFFFAOYSA-N
XLogP5.65
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108739717
4-(4-methylphenyl)-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 108727454
N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-phenylpropanamide
CID 108738477
3-(1,3-dioxoisoindol-2-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]propanamide
CID 108762342
2,4-difluoro-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 108739729
2-phenoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108739624
N-benzyl-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 9232879
3-(2-chlorophenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]propanamide
CID 108802336
N-[4-[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]phenyl]butanamide
CID 9233346
4-(2-methylphenoxy)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide
CID 108762394
1-(3,5-difluorophenyl)-3-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 122286296
4-(4-methoxyphenyl)-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 108727456

Frequently Asked Questions

What is the IUPAC name of N'-(4-fluorophenyl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanediamide?
The IUPAC name of N'-(4-fluorophenyl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanediamide (CID 108762347) is N'-(4-fluorophenyl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanediamide.
What is the SMILES notation for N'-(4-fluorophenyl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanediamide?
The canonical SMILES for N'-(4-fluorophenyl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanediamide is O=C(CCC(=O)Nc1ccc(F)cc1)NCc1ccc(-c2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of N'-(4-fluorophenyl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanediamide?
The InChIKey is BVAWFODYPVVKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2S/c27-21-10-12-22(13-11-21)29-25(32)15-14-24(31)28-16-18-6-8-20(9-7-18)26-30-23(17-33-26)19-4-2-1-3-5-19/h1-13,17H,14-16H2,(H,28,31)(H,29,32).
What are the key properties of N'-(4-fluorophenyl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanediamide?
N'-(4-fluorophenyl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanediamide has a molecular weight of 459.55 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluorophenyl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanediamide is sourced from PubChem (CID 108762347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).