4-butyl-N-[phenyl-(2-phenyl-1,3-thiazol-4-yl)methyl]aniline

C26H26N2S — CID 58933072

IUPAC4-butyl-N-[phenyl-(2-phenyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCCCCc1ccc(NC(c2ccccc2)c2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C26H26N2S/c1-2-3-10-20-15-17-23(18-16-20)27-25(21-11-6-4-7-12-21)24-19-29-26(28-24)22-13-8-5-9-14-22/h4-9,11-19,25,27H,2-3,10H2,1H3
InChIKeyLWTXAEOWYHEHOU-UHFFFAOYSA-N
MW398.58 g/mol
LogP7.35
Rot. Bonds8

About 4-butyl-N-[phenyl-(2-phenyl-1,3-thiazol-4-yl)methyl]aniline

4-butyl-N-[phenyl-(2-phenyl-1,3-thiazol-4-yl)methyl]aniline (PubChem CID 58933072) has the molecular formula C26H26N2S and a molecular weight of 398.58 g/mol. Its IUPAC name is 4-butyl-N-[phenyl-(2-phenyl-1,3-thiazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-butyl-N-[phenyl-(2-phenyl-1,3-thiazol-4-yl)methyl]aniline
PubChem CID58933072
Molecular FormulaC26H26N2S
Molecular Weight398.58 g/mol
Exact Mass398.18
IUPAC Name4-butyl-N-[phenyl-(2-phenyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCCCCc1ccc(NC(c2ccccc2)c2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C26H26N2S/c1-2-3-10-20-15-17-23(18-16-20)27-25(21-11-6-4-7-12-21)24-19-29-26(28-24)22-13-8-5-9-14-22/h4-9,11-19,25,27H,2-3,10H2,1H3
InChIKeyLWTXAEOWYHEHOU-UHFFFAOYSA-N
XLogP7.35
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-butyl-N-(1-thiophen-2-ylpentyl)aniline
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4-(difluoromethyl)-2-phenyl-1,3-thiazole
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N-benzhydryl-4-ethylaniline
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CID 78811718
2-(2-phenyl-1,3-thiazol-4-yl)butan-1-ol
CID 116891277
1-butyl-4-phenylbenzene;ethane
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4-(4-butylphenyl)-N-phenylaniline
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1-(2-phenyl-1,3-thiazol-4-yl)ethanamine
CID 12009827
2-[4-[[phenyl(pyridin-4-yl)methyl]amino]phenyl]ethanol
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2-(4-butylphenyl)-N-[phenyl(pyridin-4-yl)methyl]acetamide
CID 60521938

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[phenyl-(2-phenyl-1,3-thiazol-4-yl)methyl]aniline?
The IUPAC name of 4-butyl-N-[phenyl-(2-phenyl-1,3-thiazol-4-yl)methyl]aniline (CID 58933072) is 4-butyl-N-[phenyl-(2-phenyl-1,3-thiazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-butyl-N-[phenyl-(2-phenyl-1,3-thiazol-4-yl)methyl]aniline?
The canonical SMILES for 4-butyl-N-[phenyl-(2-phenyl-1,3-thiazol-4-yl)methyl]aniline is CCCCc1ccc(NC(c2ccccc2)c2csc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-butyl-N-[phenyl-(2-phenyl-1,3-thiazol-4-yl)methyl]aniline?
The InChIKey is LWTXAEOWYHEHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2S/c1-2-3-10-20-15-17-23(18-16-20)27-25(21-11-6-4-7-12-21)24-19-29-26(28-24)22-13-8-5-9-14-22/h4-9,11-19,25,27H,2-3,10H2,1H3.
What are the key properties of 4-butyl-N-[phenyl-(2-phenyl-1,3-thiazol-4-yl)methyl]aniline?
4-butyl-N-[phenyl-(2-phenyl-1,3-thiazol-4-yl)methyl]aniline has a molecular weight of 398.58 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[phenyl-(2-phenyl-1,3-thiazol-4-yl)methyl]aniline is sourced from PubChem (CID 58933072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).