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

C24H21Cl3FN3O2S — CID 118112664

IUPAC5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCN(C(=O)c3ccc(F)cc3Cl)CC2)s1
InChIInChI=1S/C24H21Cl3FN3O2S/c25-16-2-1-15(20(26)11-16)13-29-23(32)22-6-4-18(34-22)14-30-7-9-31(10-8-30)24(33)19-5-3-17(28)12-21(19)27/h1-6,11-12H,7-10,13-14H2,(H,29,32)
InChIKeyWTMVNOMVSCWGQP-UHFFFAOYSA-N
MW540.88 g/mol
LogP5.74
Rot. Bonds6

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

5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide (PubChem CID 118112664) has the molecular formula C24H21Cl3FN3O2S and a molecular weight of 540.88 g/mol. Its IUPAC name is 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide
PubChem CID118112664
Molecular FormulaC24H21Cl3FN3O2S
Molecular Weight540.88 g/mol
Exact Mass539.04
IUPAC Name5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCN(C(=O)c3ccc(F)cc3Cl)CC2)s1
InChIInChI=1S/C24H21Cl3FN3O2S/c25-16-2-1-15(20(26)11-16)13-29-23(32)22-6-4-18(34-22)14-30-7-9-31(10-8-30)24(33)19-5-3-17(28)12-21(19)27/h1-6,11-12H,7-10,13-14H2,(H,29,32)
InChIKeyWTMVNOMVSCWGQP-UHFFFAOYSA-N
XLogP5.74
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.88
LogP ≤ 55.74
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
2-chloro-N-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]benzamide
CID 9507811
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
N-(4-{4-[(4-chlorophenyl)phenylmethyl]piperazin-1-yl}butyl)thiophen-2-carboxamide
CID 44436728
N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 18112188
US9776991, Example 81
CID 118112506

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide (CID 118112664) is 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCN(C(=O)c3ccc(F)cc3Cl)CC2)s1.
What is the InChIKey of 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is WTMVNOMVSCWGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl3FN3O2S/c25-16-2-1-15(20(26)11-16)13-29-23(32)22-6-4-18(34-22)14-30-7-9-31(10-8-30)24(33)19-5-3-17(28)12-21(19)27/h1-6,11-12H,7-10,13-14H2,(H,29,32).
What are the key properties of 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide?
5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 540.88 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]methyl]-N-[(2,4-dichlorophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).