N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide

C25H23ClN4O2S — CID 19085277

IUPACN-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
SMILESCCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CNC(=O)Cc2ccccc2)s1
InChIInChI=1S/C25H23ClN4O2S/c1-3-18-14-20(24(32)19-11-7-8-12-21(19)26)25(33-18)30-16(2)28-29-22(30)15-27-23(31)13-17-9-5-4-6-10-17/h4-12,14H,3,13,15H2,1-2H3,(H,27,31)
InChIKeyFSZBWBBQXPSIQT-UHFFFAOYSA-N
MW479.01 g/mol
LogP4.94
Rot. Bonds8

About N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide

N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (PubChem CID 19085277) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
PubChem CID19085277
Molecular FormulaC25H23ClN4O2S
Molecular Weight479.01 g/mol
Exact Mass478.12
IUPAC NameN-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
SMILESCCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CNC(=O)Cc2ccccc2)s1
InChIInChI=1S/C25H23ClN4O2S/c1-3-18-14-20(24(32)19-11-7-8-12-21(19)26)25(33-18)30-16(2)28-29-22(30)15-27-23(31)13-17-9-5-4-6-10-17/h4-12,14H,3,13,15H2,1-2H3,(H,27,31)
InChIKeyFSZBWBBQXPSIQT-UHFFFAOYSA-N
XLogP4.94
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.01
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]benzoic acid
CID 19085310
(E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide
CID 19085297
(2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone
CID 19085173
methyl 2-[4-(2-chlorobenzoyl)-5-[3-[[(3,4-dichlorobenzoyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophen-2-yl]acetate
CID 86752702
methyl 2-[4-(2-chlorobenzoyl)-5-[3-[[(2-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophen-2-yl]acetate
CID 86752705
ethyl 2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]indol-1-yl]acetate
CID 22439194
N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-1-[2-(dimethylamino)ethyl]indole-2-carboxamide;hydrochloride
CID 19085111
3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide
CID 19085349
1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea
CID 19085342
2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-3-ethylindol-1-yl]acetic acid
CID 19085319
4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid
CID 19085378
1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea
CID 19085171

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
The IUPAC name of N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (CID 19085277) is N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
The canonical SMILES for N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is CCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CNC(=O)Cc2ccccc2)s1.
What is the InChIKey of N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
The InChIKey is FSZBWBBQXPSIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-3-18-14-20(24(32)19-11-7-8-12-21(19)26)25(33-18)30-16(2)28-29-22(30)15-27-23(31)13-17-9-5-4-6-10-17/h4-12,14H,3,13,15H2,1-2H3,(H,27,31).
What are the key properties of N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide has a molecular weight of 479.01 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 19085277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).