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

C32H46BrClN2O2S — CID 173342977

IUPAC4-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1cc(C(=O)Nc2ccccc2CN2C=C(C)SC2)ccc1Cl
InChIInChI=1S/C32H45ClN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-21-37-31-22-27(19-20-29(31)33)32(36)34-30-18-15-14-17-28(30)24-35-23-26(2)38-25-35;/h14-15,17-20,22-23H,3-13,16,21,24-25H2,1-2H3,(H,34,36);1H
InChIKeyDRJKHIUDYBEPMM-UHFFFAOYSA-N
MW638.16 g/mol
LogP10.62
Rot. Bonds18

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

4-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide;hydrobromide (PubChem CID 173342977) has the molecular formula C32H46BrClN2O2S and a molecular weight of 638.16 g/mol. Its IUPAC name is 4-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide;hydrobromide.

Molecular Properties

Compound Name4-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide;hydrobromide
PubChem CID173342977
Molecular FormulaC32H46BrClN2O2S
Molecular Weight638.16 g/mol
Exact Mass636.22
IUPAC Name4-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1cc(C(=O)Nc2ccccc2CN2C=C(C)SC2)ccc1Cl
InChIInChI=1S/C32H45ClN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-21-37-31-22-27(19-20-29(31)33)32(36)34-30-18-15-14-17-28(30)24-35-23-26(2)38-25-35;/h14-15,17-20,22-23H,3-13,16,21,24-25H2,1-2H3,(H,34,36);1H
InChIKeyDRJKHIUDYBEPMM-UHFFFAOYSA-N
XLogP10.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.16
LogP ≤ 510.62
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

2-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
CID 173343311
N-(4-chloro-3-tetradecoxyphenyl)-4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide
CID 173342990
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343000
3-methoxy-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide;hydrobromide
CID 173342527
2-(2-chloro-4-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57281148
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 56999400
N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide
CID 173342580
2-(4-methoxy-2-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342946
N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide
CID 173342741
1-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea;hydrobromide
CID 173343411
2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57067925
N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57114928

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide;hydrobromide?
The IUPAC name of 4-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide;hydrobromide (CID 173342977) is 4-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide;hydrobromide.
What is the SMILES notation for 4-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide;hydrobromide?
The canonical SMILES for 4-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1cc(C(=O)Nc2ccccc2CN2C=C(C)SC2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide;hydrobromide?
The InChIKey is DRJKHIUDYBEPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-21-37-31-22-27(19-20-29(31)33)32(36)34-30-18-15-14-17-28(30)24-35-23-26(2)38-25-35;/h14-15,17-20,22-23H,3-13,16,21,24-25H2,1-2H3,(H,34,36);1H.
What are the key properties of 4-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide;hydrobromide?
4-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide;hydrobromide has a molecular weight of 638.16 g/mol, XLogP of 10.62, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide;hydrobromide is sourced from PubChem (CID 173342977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).