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

C33H47ClN2O2S — CID 57092804

IUPACN-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
SMILESCCCCCCCCCCCCCCOc1cc(CN(C(C)=O)c2ccc(CN3C=CSC3)cc2)ccc1Cl
InChIInChI=1S/C33H47ClN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-38-33-24-30(17-20-32(33)34)26-36(28(2)37)31-18-15-29(16-19-31)25-35-21-23-39-27-35/h15-21,23-24H,3-14,22,25-27H2,1-2H3
InChIKeyVSFLENSDNYQEGX-UHFFFAOYSA-N
MW571.27 g/mol
LogP9.95
Rot. Bonds19

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

N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide (PubChem CID 57092804) has the molecular formula C33H47ClN2O2S and a molecular weight of 571.27 g/mol. Its IUPAC name is N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
PubChem CID57092804
Molecular FormulaC33H47ClN2O2S
Molecular Weight571.27 g/mol
Exact Mass570.30
IUPAC NameN-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
SMILESCCCCCCCCCCCCCCOc1cc(CN(C(C)=O)c2ccc(CN3C=CSC3)cc2)ccc1Cl
InChIInChI=1S/C33H47ClN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-38-33-24-30(17-20-32(33)34)26-36(28(2)37)31-18-15-29(16-19-31)25-35-21-23-39-27-35/h15-21,23-24H,3-14,22,25-27H2,1-2H3
InChIKeyVSFLENSDNYQEGX-UHFFFAOYSA-N
XLogP9.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.27
LogP ≤ 59.95
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-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173343023
N-[(4-methoxy-3-tetradecoxyphenyl)methyl]-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57013116
N-[2-(4-methoxy-3-tetradecoxyphenyl)ethyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173343532
N-[(3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]propanamide
CID 57286208
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
1-[(4-methoxy-3-tetradecoxyphenyl)methyl]-3-methyl-1-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
CID 56996986
N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]acetamide
CID 19923453
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-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343711

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
The IUPAC name of N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide (CID 57092804) is N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide.
What is the SMILES notation for N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
The canonical SMILES for N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide is CCCCCCCCCCCCCCOc1cc(CN(C(C)=O)c2ccc(CN3C=CSC3)cc2)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
The InChIKey is VSFLENSDNYQEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47ClN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-38-33-24-30(17-20-32(33)34)26-36(28(2)37)31-18-15-29(16-19-31)25-35-21-23-39-27-35/h15-21,23-24H,3-14,22,25-27H2,1-2H3.
What are the key properties of N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide has a molecular weight of 571.27 g/mol, XLogP of 9.95, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 57092804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).