N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-dodecyltriazol-1-yl)acetamide

C31H37N5O2S — CID 127051740

IUPACN-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-dodecyltriazol-1-yl)acetamide
SMILESCCCCCCCCCCCCc1cn(CC(=O)Nc2nc(-c3ccc4oc5ccccc5c4c3)cs2)nn1
InChIInChI=1S/C31H37N5O2S/c1-2-3-4-5-6-7-8-9-10-11-14-24-20-36(35-34-24)21-30(37)33-31-32-27(22-39-31)23-17-18-29-26(19-23)25-15-12-13-16-28(25)38-29/h12-13,15-20,22H,2-11,14,21H2,1H3,(H,32,33,37)
InChIKeyAVGOIFFYLUCUMT-UHFFFAOYSA-N
MW543.74 g/mol
LogP8.40
Rot. Bonds15

About N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-dodecyltriazol-1-yl)acetamide

N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-dodecyltriazol-1-yl)acetamide (PubChem CID 127051740) has the molecular formula C31H37N5O2S and a molecular weight of 543.74 g/mol. Its IUPAC name is N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-dodecyltriazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-dodecyltriazol-1-yl)acetamide
PubChem CID127051740
Molecular FormulaC31H37N5O2S
Molecular Weight543.74 g/mol
Exact Mass543.27
IUPAC NameN-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-dodecyltriazol-1-yl)acetamide
SMILESCCCCCCCCCCCCc1cn(CC(=O)Nc2nc(-c3ccc4oc5ccccc5c4c3)cs2)nn1
InChIInChI=1S/C31H37N5O2S/c1-2-3-4-5-6-7-8-9-10-11-14-24-20-36(35-34-24)21-30(37)33-31-32-27(22-39-31)23-17-18-29-26(19-23)25-15-12-13-16-28(25)38-29/h12-13,15-20,22H,2-11,14,21H2,1H3,(H,32,33,37)
InChIKeyAVGOIFFYLUCUMT-UHFFFAOYSA-N
XLogP8.40
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.74
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-Butyl-thiazol-2-yl)-2-[1-furan-2-ylmethyl-5-(4-methoxy-phenyl)-1H-imidazol-2-ylsulfanyl]-acetamide
CID 1451092
4-(1-benzofuran-2-yl)-2-[1-[(5-phenyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]-1,3-thiazole
CID 166631330
3-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1-benzofuran-2-carboxamide
CID 8924029
3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxy-N-(1,3-thiazol-2-yl)benzamide
CID 71616538
2-((1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1H-imidazol-2-yl)thio)-N-(4-methylthiazol-2-yl)acetamide
CID 46916329
2-(2,3-Dihydrobenzofuran-5-yl)-N-(4-(3-methoxyphenyl)-1H-imidazol-2-yl)thiazole-4-carboxamide
CID 117795659
2-(2,3-Dihydro-1-benzofuran-5-yl)-N-[5-(1H-pyrrole-2-carbonyl)-1H-1,3-benzodiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 121333734
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-phenylphenyl)triazol-1-yl]acetamide
CID 127048255
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-methylphenyl)triazol-1-yl]acetamide
CID 127048589
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(3-methoxyphenyl)triazol-1-yl]acetamide
CID 127048590
2-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide
CID 127048591
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(2,4-difluorophenyl)triazol-1-yl]acetamide
CID 127048592

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-dodecyltriazol-1-yl)acetamide?
The IUPAC name of N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-dodecyltriazol-1-yl)acetamide (CID 127051740) is N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-dodecyltriazol-1-yl)acetamide.
What is the SMILES notation for N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-dodecyltriazol-1-yl)acetamide?
The canonical SMILES for N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-dodecyltriazol-1-yl)acetamide is CCCCCCCCCCCCc1cn(CC(=O)Nc2nc(-c3ccc4oc5ccccc5c4c3)cs2)nn1.
What is the InChIKey of N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-dodecyltriazol-1-yl)acetamide?
The InChIKey is AVGOIFFYLUCUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2S/c1-2-3-4-5-6-7-8-9-10-11-14-24-20-36(35-34-24)21-30(37)33-31-32-27(22-39-31)23-17-18-29-26(19-23)25-15-12-13-16-28(25)38-29/h12-13,15-20,22H,2-11,14,21H2,1H3,(H,32,33,37).
What are the key properties of N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-dodecyltriazol-1-yl)acetamide?
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-dodecyltriazol-1-yl)acetamide has a molecular weight of 543.74 g/mol, XLogP of 8.40, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-dodecyltriazol-1-yl)acetamide is sourced from PubChem (CID 127051740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).