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

C34H49ClN2O2S — CID 57095521

IUPACN-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
SMILESCCCCCCCCCCCCCCOc1cc(CCN(C(C)=O)c2ccc(CN3C=CSC3)cc2)ccc1Cl
InChIInChI=1S/C34H49ClN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-24-39-34-26-30(17-20-33(34)35)21-22-37(29(2)38)32-18-15-31(16-19-32)27-36-23-25-40-28-36/h15-20,23,25-26H,3-14,21-22,24,27-28H2,1-2H3
InChIKeySVUCQRLZTPUVMC-UHFFFAOYSA-N
MW585.30 g/mol
LogP9.99
Rot. Bonds20

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

N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide (PubChem CID 57095521) has the molecular formula C34H49ClN2O2S and a molecular weight of 585.30 g/mol. Its IUPAC name is N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
PubChem CID57095521
Molecular FormulaC34H49ClN2O2S
Molecular Weight585.30 g/mol
Exact Mass584.32
IUPAC NameN-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
SMILESCCCCCCCCCCCCCCOc1cc(CCN(C(C)=O)c2ccc(CN3C=CSC3)cc2)ccc1Cl
InChIInChI=1S/C34H49ClN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-24-39-34-26-30(17-20-33(34)35)21-22-37(29(2)38)32-18-15-31(16-19-32)27-36-23-25-40-28-36/h15-20,23,25-26H,3-14,21-22,24,27-28H2,1-2H3
InChIKeySVUCQRLZTPUVMC-UHFFFAOYSA-N
XLogP9.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.30
LogP ≤ 59.99
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-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173343023
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-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57166370
N-[2-(3-fluoro-4-tetradecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57247791
N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57013116
N-[2-(3-chloro-4-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19924598
N-[(3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]propanamide
CID 57286208
N-[2-(4-hexadecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57078016
N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide
CID 57312720
N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57114928
1-[(3-methoxy-4-tetradecoxyphenyl)methyl]-3-methyl-1-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
CID 57015535

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
The IUPAC name of N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide (CID 57095521) is N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide.
What is the SMILES notation for N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
The canonical SMILES for N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide is CCCCCCCCCCCCCCOc1cc(CCN(C(C)=O)c2ccc(CN3C=CSC3)cc2)ccc1Cl.
What is the InChIKey of N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
The InChIKey is SVUCQRLZTPUVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49ClN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-24-39-34-26-30(17-20-33(34)35)21-22-37(29(2)38)32-18-15-31(16-19-32)27-36-23-25-40-28-36/h15-20,23,25-26H,3-14,21-22,24,27-28H2,1-2H3.
What are the key properties of N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide has a molecular weight of 585.30 g/mol, XLogP of 9.99, 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-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 57095521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).