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

C27H27Cl2N3O2S — CID 118112523

IUPACN-[(2,4-dichlorophenyl)methyl]-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)s1
InChIInChI=1S/C27H27Cl2N3O2S/c28-20-7-6-19(24(29)14-20)16-30-26(33)25-9-8-21(35-25)17-31-10-12-32(13-11-31)27(34)23-15-22(23)18-4-2-1-3-5-18/h1-9,14,22-23H,10-13,15-17H2,(H,30,33)/t22-,23+/m0/s1
InChIKeyYITWOFSCTGBEKR-XZOQPEGZSA-N
MW528.51 g/mol
LogP5.43
Rot. Bonds7

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

N-[(2,4-dichlorophenyl)methyl]-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 118112523) has the molecular formula C27H27Cl2N3O2S and a molecular weight of 528.51 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide
PubChem CID118112523
Molecular FormulaC27H27Cl2N3O2S
Molecular Weight528.51 g/mol
Exact Mass527.12
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)s1
InChIInChI=1S/C27H27Cl2N3O2S/c28-20-7-6-19(24(29)14-20)16-30-26(33)25-9-8-21(35-25)17-31-10-12-32(13-11-31)27(34)23-15-22(23)18-4-2-1-3-5-18/h1-9,14,22-23H,10-13,15-17H2,(H,30,33)/t22-,23+/m0/s1
InChIKeyYITWOFSCTGBEKR-XZOQPEGZSA-N
XLogP5.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 55.43
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-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-chlorophenyl)thiophene-2-carboxamide
CID 18180543
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
CID 24758175
US9776991, Example 3
CID 118112541
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}benzo[b]thiophen-2-carboxamide
CID 44436727
N-(4-{4-[(4-chlorophenyl)phenylmethyl]piperazin-1-yl}butyl)thiophen-2-carboxamide
CID 44436728
4-(4-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]thiophene-2-carboxamide
CID 44525823
US9776991, Example 81
CID 118112506
US9776991, Example 100
CID 118112565

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide (CID 118112523) is N-[(2,4-dichlorophenyl)methyl]-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)c1ccc(CN2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)s1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is YITWOFSCTGBEKR-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2S/c28-20-7-6-19(24(29)14-20)16-30-26(33)25-9-8-21(35-25)17-31-10-12-32(13-11-31)27(34)23-15-22(23)18-4-2-1-3-5-18/h1-9,14,22-23H,10-13,15-17H2,(H,30,33)/t22-,23+/m0/s1.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-5-[[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 528.51 g/mol, XLogP of 5.43, 7 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-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).