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

C26H27Cl2N3O2S — CID 118112975

IUPACN-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCC(C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1)c1ccccc1
InChIInChI=1S/C26H27Cl2N3O2S/c1-18(19-5-3-2-4-6-19)26(33)31-13-11-30(12-14-31)17-22-9-10-24(34-22)25(32)29-16-20-7-8-21(27)15-23(20)28/h2-10,15,18H,11-14,16-17H2,1H3,(H,29,32)
InChIKeyLOIDUUZSGVSDKS-UHFFFAOYSA-N
MW516.49 g/mol
LogP5.43
Rot. Bonds7

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

N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 118112975) has the molecular formula C26H27Cl2N3O2S and a molecular weight of 516.49 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
PubChem CID118112975
Molecular FormulaC26H27Cl2N3O2S
Molecular Weight516.49 g/mol
Exact Mass515.12
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCC(C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1)c1ccccc1
InChIInChI=1S/C26H27Cl2N3O2S/c1-18(19-5-3-2-4-6-19)26(33)31-13-11-30(12-14-31)17-22-9-10-24(34-22)25(32)29-16-20-7-8-21(27)15-23(20)28/h2-10,15,18H,11-14,16-17H2,1H3,(H,29,32)
InChIKeyLOIDUUZSGVSDKS-UHFFFAOYSA-N
XLogP5.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.49
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (CID 118112975) is N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is CC(C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1)c1ccccc1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is LOIDUUZSGVSDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O2S/c1-18(19-5-3-2-4-6-19)26(33)31-13-11-30(12-14-31)17-22-9-10-24(34-22)25(32)29-16-20-7-8-21(27)15-23(20)28/h2-10,15,18H,11-14,16-17H2,1H3,(H,29,32).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-phenylpropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 516.49 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-(2-phenylpropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).