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

C20H23Cl2N3O3S — CID 118112803

IUPACN-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCC(O)C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C20H23Cl2N3O3S/c1-13(26)20(28)25-8-6-24(7-9-25)12-16-4-5-18(29-16)19(27)23-11-14-2-3-15(21)10-17(14)22/h2-5,10,13,26H,6-9,11-12H2,1H3,(H,23,27)
InChIKeyTUVXBZKSCQQAHL-UHFFFAOYSA-N
MW456.40 g/mol
LogP3.01
Rot. Bonds6

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

N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 118112803) has the molecular formula C20H23Cl2N3O3S and a molecular weight of 456.40 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
PubChem CID118112803
Molecular FormulaC20H23Cl2N3O3S
Molecular Weight456.40 g/mol
Exact Mass455.08
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCC(O)C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C20H23Cl2N3O3S/c1-13(26)20(28)25-8-6-24(7-9-25)12-16-4-5-18(29-16)19(27)23-11-14-2-3-15(21)10-17(14)22/h2-5,10,13,26H,6-9,11-12H2,1H3,(H,23,27)
InChIKeyTUVXBZKSCQQAHL-UHFFFAOYSA-N
XLogP3.01
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[2-[(2,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 25161520
US9776991, Example 100
CID 118112565
US9776991, Example 43
CID 118112664
US9776991, Example 48
CID 118112977
US9776991, Example 131
CID 118112978
US9776991, Example 27
CID 118112920
2,4-dichloro-N-[2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 16332023
4-chloro-N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]benzamide
CID 17014733
US9776991, Example 71
CID 118112523
US9776991, Example 59
CID 118112526
US9776991, Example 84
CID 118112530
US9776991, Example 61
CID 118112567

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (CID 118112803) is N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is CC(O)C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is TUVXBZKSCQQAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3S/c1-13(26)20(28)25-8-6-24(7-9-25)12-16-4-5-18(29-16)19(27)23-11-14-2-3-15(21)10-17(14)22/h2-5,10,13,26H,6-9,11-12H2,1H3,(H,23,27).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 456.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).