N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide

C25H30N2O2S — CID 4591087

IUPACN-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2ncc(Cc3ccc(CC)cc3)s2)cc1
InChIInChI=1S/C25H30N2O2S/c1-3-5-6-7-16-29-22-14-12-21(13-15-22)24(28)27-25-26-18-23(30-25)17-20-10-8-19(4-2)9-11-20/h8-15,18H,3-7,16-17H2,1-2H3,(H,26,27,28)
InChIKeyTWCDWOCXRNCTNK-UHFFFAOYSA-N
MW422.59 g/mol
LogP6.51
Rot. Bonds11

About N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide

N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide (PubChem CID 4591087) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide
PubChem CID4591087
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC NameN-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2ncc(Cc3ccc(CC)cc3)s2)cc1
InChIInChI=1S/C25H30N2O2S/c1-3-5-6-7-16-29-22-14-12-21(13-15-22)24(28)27-25-26-18-23(30-25)17-20-10-8-19(4-2)9-11-20/h8-15,18H,3-7,16-17H2,1-2H3,(H,26,27,28)
InChIKeyTWCDWOCXRNCTNK-UHFFFAOYSA-N
XLogP6.51
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 5196825
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide
CID 3410900
N-(5-benzyl-1,3-thiazol-2-yl)-4-propoxybenzamide
CID 4270963
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide
CID 3928165
4-ethoxy-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 4684424
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide
CID 3608845
N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-(tetrazol-1-yl)benzamide
CID 7465223
4-(acetamidomethyl)-N-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 46535692
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-phenylmethoxybenzamide
CID 3974923
2-cyano-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-heptoxyphenyl)prop-2-enamide
CID 3533638
N-(5-benzyl-1,3-thiazol-2-yl)-2-butoxybenzamide
CID 4254438
4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 101189422

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide?
The IUPAC name of N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide (CID 4591087) is N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide.
What is the SMILES notation for N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide?
The canonical SMILES for N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)Nc2ncc(Cc3ccc(CC)cc3)s2)cc1.
What is the InChIKey of N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide?
The InChIKey is TWCDWOCXRNCTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-3-5-6-7-16-29-22-14-12-21(13-15-22)24(28)27-25-26-18-23(30-25)17-20-10-8-19(4-2)9-11-20/h8-15,18H,3-7,16-17H2,1-2H3,(H,26,27,28).
What are the key properties of N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide?
N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide has a molecular weight of 422.59 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide is sourced from PubChem (CID 4591087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).