2-[4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide

C24H25Cl2N5O2S — CID 118112517

IUPAC2-[4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cccnc1N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C24H25Cl2N5O2S/c1-27-23(32)19-3-2-8-28-22(19)31-11-9-30(10-12-31)15-18-6-7-21(34-18)24(33)29-14-16-4-5-17(25)13-20(16)26/h2-8,13H,9-12,14-15H2,1H3,(H,27,32)(H,29,33)
InChIKeyRZPDHTSTMGOHOJ-UHFFFAOYSA-N
MW518.47 g/mol
LogP4.06
Rot. Bonds7

About 2-[4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide

2-[4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide (PubChem CID 118112517) has the molecular formula C24H25Cl2N5O2S and a molecular weight of 518.47 g/mol. Its IUPAC name is 2-[4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide
PubChem CID118112517
Molecular FormulaC24H25Cl2N5O2S
Molecular Weight518.47 g/mol
Exact Mass517.11
IUPAC Name2-[4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cccnc1N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1
InChIInChI=1S/C24H25Cl2N5O2S/c1-27-23(32)19-3-2-8-28-22(19)31-11-9-30(10-12-31)15-18-6-7-21(34-18)24(33)29-14-16-4-5-17(25)13-20(16)26/h2-8,13H,9-12,14-15H2,1H3,(H,27,32)(H,29,33)
InChIKeyRZPDHTSTMGOHOJ-UHFFFAOYSA-N
XLogP4.06
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 2-[4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide (CID 118112517) is 2-[4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 2-[4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide is CNC(=O)c1cccnc1N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3Cl)s2)CC1.
What is the InChIKey of 2-[4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide?
The InChIKey is RZPDHTSTMGOHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O2S/c1-27-23(32)19-3-2-8-28-22(19)31-11-9-30(10-12-31)15-18-6-7-21(34-18)24(33)29-14-16-4-5-17(25)13-20(16)26/h2-8,13H,9-12,14-15H2,1H3,(H,27,32)(H,29,33).
What are the key properties of 2-[4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide?
2-[4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide has a molecular weight of 518.47 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 118112517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).