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

C24H23Cl3N4O2S — CID 18376888

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
SMILESCN1CCN(Cc2cc(Cl)c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C24H23Cl3N4O2S/c1-30-8-10-31(11-9-30)14-18-13-20(27)22(34-18)24(33)29-21-7-4-16(26)12-19(21)23(32)28-17-5-2-15(25)3-6-17/h2-7,12-13H,8-11,14H2,1H3,(H,28,32)(H,29,33)
InChIKeyRAJDVLCJFXQAIS-UHFFFAOYSA-N
MW537.90 g/mol
LogP5.96
Rot. Bonds6

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

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 18376888) has the molecular formula C24H23Cl3N4O2S and a molecular weight of 537.90 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
PubChem CID18376888
Molecular FormulaC24H23Cl3N4O2S
Molecular Weight537.90 g/mol
Exact Mass536.06
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
SMILESCN1CCN(Cc2cc(Cl)c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C24H23Cl3N4O2S/c1-30-8-10-31(11-9-30)14-18-13-20(27)22(34-18)24(33)29-21-7-4-16(26)12-19(21)23(32)28-17-5-2-15(25)3-6-17/h2-7,12-13H,8-11,14H2,1H3,(H,28,32)(H,29,33)
InChIKeyRAJDVLCJFXQAIS-UHFFFAOYSA-N
XLogP5.96
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.90
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide (CID 18376888) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide is CN1CCN(Cc2cc(Cl)c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)s2)CC1.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The InChIKey is RAJDVLCJFXQAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl3N4O2S/c1-30-8-10-31(11-9-30)14-18-13-20(27)22(34-18)24(33)29-21-7-4-16(26)12-19(21)23(32)28-17-5-2-15(25)3-6-17/h2-7,12-13H,8-11,14H2,1H3,(H,28,32)(H,29,33).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 537.90 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 18376888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).