N-[2-(4-butoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

C23H26N2O2S2 — CID 55797013

IUPACN-[2-(4-butoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESCCCCOc1ccc(CCNC(=O)c2ccccc2SCc2cscn2)cc1
InChIInChI=1S/C23H26N2O2S2/c1-2-3-14-27-20-10-8-18(9-11-20)12-13-24-23(26)21-6-4-5-7-22(21)29-16-19-15-28-17-25-19/h4-11,15,17H,2-3,12-14,16H2,1H3,(H,24,26)
InChIKeyOIRRAQSZCHURPZ-UHFFFAOYSA-N
MW426.61 g/mol
LogP5.59
Rot. Bonds11

About N-[2-(4-butoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

N-[2-(4-butoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (PubChem CID 55797013) has the molecular formula C23H26N2O2S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is N-[2-(4-butoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-butoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
PubChem CID55797013
Molecular FormulaC23H26N2O2S2
Molecular Weight426.61 g/mol
Exact Mass426.14
IUPAC NameN-[2-(4-butoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESCCCCOc1ccc(CCNC(=O)c2ccccc2SCc2cscn2)cc1
InChIInChI=1S/C23H26N2O2S2/c1-2-3-14-27-20-10-8-18(9-11-20)12-13-24-23(26)21-6-4-5-7-22(21)29-16-19-15-28-17-25-19/h4-11,15,17H,2-3,12-14,16H2,1H3,(H,24,26)
InChIKeyOIRRAQSZCHURPZ-UHFFFAOYSA-N
XLogP5.59
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 36653546
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 33236343
N-[3-(1-phenylethoxy)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46550057
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 36859277
N-[2-(diethylamino)-2-phenylethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46548406
N-[(3-methylphenyl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 33283315
N-[2-(dimethylamino)-2-phenylethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 47021185
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 32945841
N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46456480
N'-[2-(2-ethylphenoxy)acetyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzohydrazide
CID 55536973
N'-[2-(4-chlorophenyl)acetyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzohydrazide
CID 55555197
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46454933

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[2-(4-butoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (CID 55797013) is N-[2-(4-butoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[2-(4-butoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[2-(4-butoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is CCCCOc1ccc(CCNC(=O)c2ccccc2SCc2cscn2)cc1.
What is the InChIKey of N-[2-(4-butoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The InChIKey is OIRRAQSZCHURPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S2/c1-2-3-14-27-20-10-8-18(9-11-20)12-13-24-23(26)21-6-4-5-7-22(21)29-16-19-15-28-17-25-19/h4-11,15,17H,2-3,12-14,16H2,1H3,(H,24,26).
What are the key properties of N-[2-(4-butoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
N-[2-(4-butoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide has a molecular weight of 426.61 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 55797013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).