3-chloro-N-[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide

C23H23Cl2N5O2S — CID 18376896

IUPAC3-chloro-N-[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
SMILESCN1CCN(Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccccn3)c2Cl)CC1
InChIInChI=1S/C23H23Cl2N5O2S/c1-29-8-10-30(11-9-29)13-15-14-33-21(20(15)25)23(32)27-18-6-5-16(24)12-17(18)22(31)28-19-4-2-3-7-26-19/h2-7,12,14H,8-11,13H2,1H3,(H,27,32)(H,26,28,31)
InChIKeyACOVNFKNEPDFFZ-UHFFFAOYSA-N
MW504.44 g/mol
LogP4.70
Rot. Bonds6

About 3-chloro-N-[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 18376896) has the molecular formula C23H23Cl2N5O2S and a molecular weight of 504.44 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
PubChem CID18376896
Molecular FormulaC23H23Cl2N5O2S
Molecular Weight504.44 g/mol
Exact Mass503.09
IUPAC Name3-chloro-N-[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
SMILESCN1CCN(Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccccn3)c2Cl)CC1
InChIInChI=1S/C23H23Cl2N5O2S/c1-29-8-10-30(11-9-29)13-15-14-33-21(20(15)25)23(32)27-18-6-5-16(24)12-17(18)22(31)28-19-4-2-3-7-26-19/h2-7,12,14H,8-11,13H2,1H3,(H,27,32)(H,26,28,31)
InChIKeyACOVNFKNEPDFFZ-UHFFFAOYSA-N
XLogP4.70
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide (CID 18376896) is 3-chloro-N-[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide is CN1CCN(Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccccn3)c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The InChIKey is ACOVNFKNEPDFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O2S/c1-29-8-10-30(11-9-29)13-15-14-33-21(20(15)25)23(32)27-18-6-5-16(24)12-17(18)22(31)28-19-4-2-3-7-26-19/h2-7,12,14H,8-11,13H2,1H3,(H,27,32)(H,26,28,31).
What are the key properties of 3-chloro-N-[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 504.44 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 18376896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).