N-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide

C35H53BrN2O2S — CID 173343390

IUPACN-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1c(NC(=O)c2ccc(CN3C=CSC3)cc2)cccc1C(C)(C)C
InChIInChI=1S/C35H52N2O2S.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-25-39-33-31(35(2,3)4)18-17-19-32(33)36-34(38)30-22-20-29(21-23-30)27-37-24-26-40-28-37;/h17-24,26H,5-16,25,27-28H2,1-4H3,(H,36,38);1H
InChIKeyNASPQLSPFFPKNE-UHFFFAOYSA-N
MW645.79 g/mol
LogP10.87
Rot. Bonds18

About N-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide

N-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide (PubChem CID 173343390) has the molecular formula C35H53BrN2O2S and a molecular weight of 645.79 g/mol. Its IUPAC name is N-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide.

Molecular Properties

Compound NameN-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
PubChem CID173343390
Molecular FormulaC35H53BrN2O2S
Molecular Weight645.79 g/mol
Exact Mass644.30
IUPAC NameN-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1c(NC(=O)c2ccc(CN3C=CSC3)cc2)cccc1C(C)(C)C
InChIInChI=1S/C35H52N2O2S.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-25-39-33-31(35(2,3)4)18-17-19-32(33)36-34(38)30-22-20-29(21-23-30)27-37-24-26-40-28-37;/h17-24,26H,5-16,25,27-28H2,1-4H3,(H,36,38);1H
InChIKeyNASPQLSPFFPKNE-UHFFFAOYSA-N
XLogP10.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.79
LogP ≤ 510.87
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

N-(3-tert-butyl-2-tetradecoxyphenyl)-4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide
CID 57159715
N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343379
2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342318
N-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173342645
1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
CID 173342925
1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
CID 57053445
N-(3-tert-butyl-2-tetradecoxyphenyl)-4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide
CID 19924262
2-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57057372
N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343268
2-(4-tert-butyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342451
2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57167913
2-(4-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173343056

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide?
The IUPAC name of N-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide (CID 173343390) is N-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide.
What is the SMILES notation for N-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide?
The canonical SMILES for N-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1c(NC(=O)c2ccc(CN3C=CSC3)cc2)cccc1C(C)(C)C.
What is the InChIKey of N-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide?
The InChIKey is NASPQLSPFFPKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O2S.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-25-39-33-31(35(2,3)4)18-17-19-32(33)36-34(38)30-22-20-29(21-23-30)27-37-24-26-40-28-37;/h17-24,26H,5-16,25,27-28H2,1-4H3,(H,36,38);1H.
What are the key properties of N-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide?
N-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide has a molecular weight of 645.79 g/mol, XLogP of 10.87, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide is sourced from PubChem (CID 173343390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).