N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide

C33H49BrN2O2S — CID 173343379

IUPACN-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCOc1ccccc1NC(=O)c1ccc(CN2C=CSC2)cc1
InChIInChI=1S/C33H48N2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-37-32-19-16-15-18-31(32)34-33(36)30-22-20-29(21-23-30)27-35-24-26-38-28-35;/h15-16,18-24,26H,2-14,17,25,27-28H2,1H3,(H,34,36);1H
InChIKeyYSDSIHKTCMEUFC-UHFFFAOYSA-N
MW617.74 g/mol
LogP10.35
Rot. Bonds20

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

N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide (PubChem CID 173343379) has the molecular formula C33H49BrN2O2S and a molecular weight of 617.74 g/mol. Its IUPAC name is N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide.

Molecular Properties

Compound NameN-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
PubChem CID173343379
Molecular FormulaC33H49BrN2O2S
Molecular Weight617.74 g/mol
Exact Mass616.27
IUPAC NameN-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCOc1ccccc1NC(=O)c1ccc(CN2C=CSC2)cc1
InChIInChI=1S/C33H48N2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-37-32-19-16-15-18-31(32)34-33(36)30-22-20-29(21-23-30)27-35-24-26-38-28-35;/h15-16,18-24,26H,2-14,17,25,27-28H2,1H3,(H,34,36);1H
InChIKeyYSDSIHKTCMEUFC-UHFFFAOYSA-N
XLogP10.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 510.35
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-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343390
2-(2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173342287
N-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173342645
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319
N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343268
2-(3-methoxy-4-tetradecoxyphenyl)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173343321
1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
CID 173342925
2-(4-tert-butyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342451
2-(4-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173343056
1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
CID 57053445
N-(2-ethoxyphenyl)-4-heptoxybenzamide
CID 4950665
4-(bromomethyl)-N-(2-propoxyphenyl)benzamide
CID 102851101

Frequently Asked Questions

What is the IUPAC name of N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide?
The IUPAC name of N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide (CID 173343379) is N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide.
What is the SMILES notation for N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide?
The canonical SMILES for N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide is Br.CCCCCCCCCCCCCCCCOc1ccccc1NC(=O)c1ccc(CN2C=CSC2)cc1.
What is the InChIKey of N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide?
The InChIKey is YSDSIHKTCMEUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-37-32-19-16-15-18-31(32)34-33(36)30-22-20-29(21-23-30)27-35-24-26-38-28-35;/h15-16,18-24,26H,2-14,17,25,27-28H2,1H3,(H,34,36);1H.
What are the key properties of N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide?
N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide has a molecular weight of 617.74 g/mol, XLogP of 10.35, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide is sourced from PubChem (CID 173343379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).