N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide

C24H22Cl2FN3O2S — CID 118112978

IUPACN-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)s1
InChIInChI=1S/C24H22Cl2FN3O2S/c25-17-6-5-16(20(26)13-17)14-28-23(31)22-8-7-18(33-22)15-29-9-11-30(12-10-29)24(32)19-3-1-2-4-21(19)27/h1-8,13H,9-12,14-15H2,(H,28,31)
InChIKeyWLDRGCMUEYTEFV-UHFFFAOYSA-N
MW506.43 g/mol
LogP5.08
Rot. Bonds6

About N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide

N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 118112978) has the molecular formula C24H22Cl2FN3O2S and a molecular weight of 506.43 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
PubChem CID118112978
Molecular FormulaC24H22Cl2FN3O2S
Molecular Weight506.43 g/mol
Exact Mass505.08
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)s1
InChIInChI=1S/C24H22Cl2FN3O2S/c25-17-6-5-16(20(26)13-17)14-28-23(31)22-8-7-18(33-22)15-29-9-11-30(12-10-29)24(32)19-3-1-2-4-21(19)27/h1-8,13H,9-12,14-15H2,(H,28,31)
InChIKeyWLDRGCMUEYTEFV-UHFFFAOYSA-N
XLogP5.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-2-amino-1-phenylethyl]-5-(2-chlorophenyl)-2-methylthiophene-3-carboxamide
CID 129012089
N-(2-chlorobenzyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 16065840
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-chlorophenyl)thiophene-2-carboxamide
CID 18180543
US9776991, Example 3
CID 118112541
2-chloro-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide
CID 4879880
N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-methylthiophene-2-carboxamide
CID 24793010
N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 25161520
2,4-dichloro-N-[1-[[2-(dimethylamino)-2-(2-thienyl)ethyl]carbamoyl]-3-(methylthio)propyl]benzamide
CID 25163768
N-[[1-[4-[(2R)-2-(3-aminopropanoylamino)-3-(2,4-dichlorophenyl)propanoyl]piperazin-1-yl]cyclohexyl]methyl]thiophene-2-carboxamide
CID 44397195
3-Amino-N-{(R)-1-(2,4-dichloro-benzyl)-2-oxo-2-[4-(1-{[(thiophen-2-ylmethyl)-amino]-methyl}-cyclohexyl)-piperazin-1-yl]-ethyl}-propionamide
CID 44397304
N-(4-{4-[(4-chlorophenyl)phenylmethyl]piperazin-1-yl}butyl)thiophen-2-carboxamide
CID 44436728
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 4788663

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (CID 118112978) is N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)s1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is WLDRGCMUEYTEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O2S/c25-17-6-5-16(20(26)13-17)14-28-23(31)22-8-7-18(33-22)15-29-9-11-30(12-10-29)24(32)19-3-1-2-4-21(19)27/h1-8,13H,9-12,14-15H2,(H,28,31).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 506.43 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).