N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide

C32H47BrN2O2S — CID 173342252

IUPACN-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2cccc(CN3C=C(C)SC3)c2)cc1
InChIInChI=1S/C32H46N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-36-31-20-18-29(19-21-31)32(35)33-30-17-15-16-28(23-30)25-34-24-27(2)37-26-34;/h15-21,23-24H,3-14,22,25-26H2,1-2H3,(H,33,35);1H
InChIKeyAEEOEXRBQACUSC-UHFFFAOYSA-N
MW603.71 g/mol
LogP9.96
Rot. Bonds18

About N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide

N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide (PubChem CID 173342252) has the molecular formula C32H47BrN2O2S and a molecular weight of 603.71 g/mol. Its IUPAC name is N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide.

Molecular Properties

Compound NameN-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
PubChem CID173342252
Molecular FormulaC32H47BrN2O2S
Molecular Weight603.71 g/mol
Exact Mass602.25
IUPAC NameN-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2cccc(CN3C=C(C)SC3)c2)cc1
InChIInChI=1S/C32H46N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-36-31-20-18-29(19-21-31)32(35)33-30-17-15-16-28(23-30)25-34-24-27(2)37-26-34;/h15-21,23-24H,3-14,22,25-26H2,1-2H3,(H,33,35);1H
InChIKeyAEEOEXRBQACUSC-UHFFFAOYSA-N
XLogP9.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.71
LogP ≤ 59.96
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-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]-N-(4-tetradecoxyphenyl)benzamide;hydrobromide
CID 173342948
3-fluoro-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
CID 173342608
2-(3-dodecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343493
2-dodecoxy-4-methoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide;hydrobromide
CID 173343263
4-tert-butyl-3-decoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide
CID 56989967
4-chloro-2-dodecoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide;hydrobromide
CID 173342862
N-(4-chloro-3-tetradecoxyphenyl)-4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide
CID 173342990
N-(3-fluoro-4-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide
CID 57259402
2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343550
2-(4-methoxy-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57057566
1-(2-dodecoxy-4-methoxyphenyl)-3-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea
CID 57043859
1-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(4-tetradecoxyphenyl)urea
CID 173342854

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide?
The IUPAC name of N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide (CID 173342252) is N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide.
What is the SMILES notation for N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide?
The canonical SMILES for N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1ccc(C(=O)Nc2cccc(CN3C=C(C)SC3)c2)cc1.
What is the InChIKey of N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide?
The InChIKey is AEEOEXRBQACUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-36-31-20-18-29(19-21-31)32(35)33-30-17-15-16-28(23-30)25-34-24-27(2)37-26-34;/h15-21,23-24H,3-14,22,25-26H2,1-2H3,(H,33,35);1H.
What are the key properties of N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide?
N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide has a molecular weight of 603.71 g/mol, XLogP of 9.96, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide is sourced from PubChem (CID 173342252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).