N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide

C34H50BrClN2O2S — CID 173343023

IUPACN-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1cc(CCN(C(C)=O)c2cccc(CN3C=CSC3)c2)ccc1Cl
InChIInChI=1S/C34H49ClN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-39-34-26-30(18-19-33(34)35)20-21-37(29(2)38)32-17-15-16-31(25-32)27-36-22-24-40-28-36;/h15-19,22,24-26H,3-14,20-21,23,27-28H2,1-2H3;1H
InChIKeyUVHKFIUTCQQWMJ-UHFFFAOYSA-N
MW666.21 g/mol
LogP10.57
Rot. Bonds20

About N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide

N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide (PubChem CID 173343023) has the molecular formula C34H50BrClN2O2S and a molecular weight of 666.21 g/mol. Its IUPAC name is N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide.

Molecular Properties

Compound NameN-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
PubChem CID173343023
Molecular FormulaC34H50BrClN2O2S
Molecular Weight666.21 g/mol
Exact Mass664.25
IUPAC NameN-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1cc(CCN(C(C)=O)c2cccc(CN3C=CSC3)c2)ccc1Cl
InChIInChI=1S/C34H49ClN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-39-34-26-30(18-19-33(34)35)20-21-37(29(2)38)32-17-15-16-31(25-32)27-36-22-24-40-28-36;/h15-19,22,24-26H,3-14,20-21,23,27-28H2,1-2H3;1H
InChIKeyUVHKFIUTCQQWMJ-UHFFFAOYSA-N
XLogP10.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.21
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57095521
N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57166370
N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57092804
N-[2-(4-methoxy-3-tetradecoxyphenyl)ethyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173343532
N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57013116
1-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
CID 57015535
1-[(4-methoxy-3-tetradecoxyphenyl)methyl]-3-methyl-1-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
CID 56996986
N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57247791
N-[(3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]propanamide
CID 57286208
N-[2-(3-methoxy-4-tetradecoxyphenyl)ethyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
CID 19923300
N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343711
N-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173342645

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide?
The IUPAC name of N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide (CID 173343023) is N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide.
What is the SMILES notation for N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide?
The canonical SMILES for N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1cc(CCN(C(C)=O)c2cccc(CN3C=CSC3)c2)ccc1Cl.
What is the InChIKey of N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide?
The InChIKey is UVHKFIUTCQQWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49ClN2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-39-34-26-30(18-19-33(34)35)20-21-37(29(2)38)32-17-15-16-31(25-32)27-36-22-24-40-28-36;/h15-19,22,24-26H,3-14,20-21,23,27-28H2,1-2H3;1H.
What are the key properties of N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide?
N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide has a molecular weight of 666.21 g/mol, XLogP of 10.57, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide is sourced from PubChem (CID 173343023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).