3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide

C23H22Cl3N5O2S — CID 16731823

IUPAC3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
SMILESCN1CCN(Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)c2Cl)CC1
InChIInChI=1S/C23H22Cl3N5O2S/c1-30-6-8-31(9-7-30)12-14-13-34-21(20(14)26)23(33)28-18-4-2-15(24)10-17(18)22(32)29-19-5-3-16(25)11-27-19/h2-5,10-11,13H,6-9,12H2,1H3,(H,28,33)(H,27,29,32)
InChIKeyFSCCPJPJIPZLON-UHFFFAOYSA-N
MW538.89 g/mol
LogP5.36
Rot. Bonds6

About 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 16731823) has the molecular formula C23H22Cl3N5O2S and a molecular weight of 538.89 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
PubChem CID16731823
Molecular FormulaC23H22Cl3N5O2S
Molecular Weight538.89 g/mol
Exact Mass537.06
IUPAC Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
SMILESCN1CCN(Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)c2Cl)CC1
InChIInChI=1S/C23H22Cl3N5O2S/c1-30-6-8-31(9-7-30)12-14-13-34-21(20(14)26)23(33)28-18-4-2-15(24)10-17(18)22(32)29-19-5-3-16(25)11-27-19/h2-5,10-11,13H,6-9,12H2,1H3,(H,28,33)(H,27,29,32)
InChIKeyFSCCPJPJIPZLON-UHFFFAOYSA-N
XLogP5.36
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.89
LogP ≤ 55.36
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-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide (CID 16731823) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide is CN1CCN(Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The InChIKey is FSCCPJPJIPZLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N5O2S/c1-30-6-8-31(9-7-30)12-14-13-34-21(20(14)26)23(33)28-18-4-2-15(24)10-17(18)22(32)29-19-5-3-16(25)11-27-19/h2-5,10-11,13H,6-9,12H2,1H3,(H,28,33)(H,27,29,32).
What are the key properties of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 538.89 g/mol, XLogP of 5.36, 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-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 16731823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).