N-(4-ethyl-1,3-thiazol-2-yl)-4-[(2-hexyl-3-methylanilino)methyl]benzamide;methoxymethane

C28H39N3O2S — CID 145488985

IUPACN-(4-ethyl-1,3-thiazol-2-yl)-4-[(2-hexyl-3-methylanilino)methyl]benzamide;methoxymethane
SMILESCCCCCCc1c(C)cccc1NCc1ccc(C(=O)Nc2nc(CC)cs2)cc1.COC
InChIInChI=1S/C26H33N3OS.C2H6O/c1-4-6-7-8-11-23-19(3)10-9-12-24(23)27-17-20-13-15-21(16-14-20)25(30)29-26-28-22(5-2)18-31-26;1-3-2/h9-10,12-16,18,27H,4-8,11,17H2,1-3H3,(H,28,29,30);1-2H3
InChIKeyINOKSHWOARTMMR-UHFFFAOYSA-N
MW481.71 g/mol
LogP7.26
Rot. Bonds11

About N-(4-ethyl-1,3-thiazol-2-yl)-4-[(2-hexyl-3-methylanilino)methyl]benzamide;methoxymethane

N-(4-ethyl-1,3-thiazol-2-yl)-4-[(2-hexyl-3-methylanilino)methyl]benzamide;methoxymethane (PubChem CID 145488985) has the molecular formula C28H39N3O2S and a molecular weight of 481.71 g/mol. Its IUPAC name is N-(4-ethyl-1,3-thiazol-2-yl)-4-[(2-hexyl-3-methylanilino)methyl]benzamide;methoxymethane.

Molecular Properties

Compound NameN-(4-ethyl-1,3-thiazol-2-yl)-4-[(2-hexyl-3-methylanilino)methyl]benzamide;methoxymethane
PubChem CID145488985
Molecular FormulaC28H39N3O2S
Molecular Weight481.71 g/mol
Exact Mass481.28
IUPAC NameN-(4-ethyl-1,3-thiazol-2-yl)-4-[(2-hexyl-3-methylanilino)methyl]benzamide;methoxymethane
SMILESCCCCCCc1c(C)cccc1NCc1ccc(C(=O)Nc2nc(CC)cs2)cc1.COC
InChIInChI=1S/C26H33N3OS.C2H6O/c1-4-6-7-8-11-23-19(3)10-9-12-24(23)27-17-20-13-15-21(16-14-20)25(30)29-26-28-22(5-2)18-31-26;1-3-2/h9-10,12-16,18,27H,4-8,11,17H2,1-3H3,(H,28,29,30);1-2H3
InChIKeyINOKSHWOARTMMR-UHFFFAOYSA-N
XLogP7.26
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.71
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide
CID 145489204
N-[4-(2-cyanoprop-2-enyl)-1,3-thiazol-2-yl]-4-[[(3-octyl-2-pyridinyl)amino]methyl]benzamide
CID 145489318
2-[2-[[4-[[2-(3-ethylpentyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25122839
2-[2-[[4-[(2-heptan-4-ylsulfanylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145488942
ethyl 2-[2-[[5-[(2-hexylanilino)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 145485645
N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[(2-pyridin-2-ylanilino)methyl]benzamide
CID 145488903
6-[(2-methylanilino)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 145489177
3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid
CID 25122095
4-[(4-fluoro-2-methylanilino)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 145489087
2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489261
2-[2-[[2-[(2-octylanilino)methyl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145485784
N,N,4-trimethyl-2-[[4-[(2-methylanilino)methyl]benzoyl]amino]-1,3-thiazole-5-carboxamide
CID 145489196

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-1,3-thiazol-2-yl)-4-[(2-hexyl-3-methylanilino)methyl]benzamide;methoxymethane?
The IUPAC name of N-(4-ethyl-1,3-thiazol-2-yl)-4-[(2-hexyl-3-methylanilino)methyl]benzamide;methoxymethane (CID 145488985) is N-(4-ethyl-1,3-thiazol-2-yl)-4-[(2-hexyl-3-methylanilino)methyl]benzamide;methoxymethane.
What is the SMILES notation for N-(4-ethyl-1,3-thiazol-2-yl)-4-[(2-hexyl-3-methylanilino)methyl]benzamide;methoxymethane?
The canonical SMILES for N-(4-ethyl-1,3-thiazol-2-yl)-4-[(2-hexyl-3-methylanilino)methyl]benzamide;methoxymethane is CCCCCCc1c(C)cccc1NCc1ccc(C(=O)Nc2nc(CC)cs2)cc1.COC.
What is the InChIKey of N-(4-ethyl-1,3-thiazol-2-yl)-4-[(2-hexyl-3-methylanilino)methyl]benzamide;methoxymethane?
The InChIKey is INOKSHWOARTMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3OS.C2H6O/c1-4-6-7-8-11-23-19(3)10-9-12-24(23)27-17-20-13-15-21(16-14-20)25(30)29-26-28-22(5-2)18-31-26;1-3-2/h9-10,12-16,18,27H,4-8,11,17H2,1-3H3,(H,28,29,30);1-2H3.
What are the key properties of N-(4-ethyl-1,3-thiazol-2-yl)-4-[(2-hexyl-3-methylanilino)methyl]benzamide;methoxymethane?
N-(4-ethyl-1,3-thiazol-2-yl)-4-[(2-hexyl-3-methylanilino)methyl]benzamide;methoxymethane has a molecular weight of 481.71 g/mol, XLogP of 7.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-1,3-thiazol-2-yl)-4-[(2-hexyl-3-methylanilino)methyl]benzamide;methoxymethane is sourced from PubChem (CID 145488985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).