N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4,5-triethoxybenzamide

C25H29ClN2O4S — CID 20965668

IUPACN-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCCc2sc(-c3ccc(Cl)cc3)nc2C)cc(OCC)c1OCC
InChIInChI=1S/C25H29ClN2O4S/c1-5-30-20-14-18(15-21(31-6-2)23(20)32-7-3)24(29)27-13-12-22-16(4)28-25(33-22)17-8-10-19(26)11-9-17/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,27,29)
InChIKeyVBCMYJGFOCNRMU-UHFFFAOYSA-N
MW489.04 g/mol
LogP5.94
Rot. Bonds11

About N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4,5-triethoxybenzamide

N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4,5-triethoxybenzamide (PubChem CID 20965668) has the molecular formula C25H29ClN2O4S and a molecular weight of 489.04 g/mol. Its IUPAC name is N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4,5-triethoxybenzamide
PubChem CID20965668
Molecular FormulaC25H29ClN2O4S
Molecular Weight489.04 g/mol
Exact Mass488.15
IUPAC NameN-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCCc2sc(-c3ccc(Cl)cc3)nc2C)cc(OCC)c1OCC
InChIInChI=1S/C25H29ClN2O4S/c1-5-30-20-14-18(15-21(31-6-2)23(20)32-7-3)24(29)27-13-12-22-16(4)28-25(33-22)17-8-10-19(26)11-9-17/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,27,29)
InChIKeyVBCMYJGFOCNRMU-UHFFFAOYSA-N
XLogP5.94
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.04
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-ethoxyacetamide
CID 7518024
4-chloro-N-[2-[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]ethyl]benzamide
CID 7222771
3-chloro-N-[2-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]benzamide
CID 7207716
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2,3-dimethoxybenzamide
CID 7503044
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 7207758
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide
CID 7518028
N-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,5-dimethylbenzamide
CID 7503000
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 7517999
3,4-difluoro-N-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]benzamide
CID 7222751
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-(2-methoxyphenoxy)acetamide
CID 7518044
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,3-dimethylbutanamide
CID 7518001
3,5-dimethoxy-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]benzamide
CID 7502958

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4,5-triethoxybenzamide (CID 20965668) is N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NCCc2sc(-c3ccc(Cl)cc3)nc2C)cc(OCC)c1OCC.
What is the InChIKey of N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4,5-triethoxybenzamide?
The InChIKey is VBCMYJGFOCNRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4S/c1-5-30-20-14-18(15-21(31-6-2)23(20)32-7-3)24(29)27-13-12-22-16(4)28-25(33-22)17-8-10-19(26)11-9-17/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,27,29).
What are the key properties of N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4,5-triethoxybenzamide?
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4,5-triethoxybenzamide has a molecular weight of 489.04 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 20965668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).