2-phenyl-N-[2-[2-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide

C42H38N8O3S2 — CID 126661522

IUPAC2-phenyl-N-[2-[2-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(-c2cc(C3CNCCN3c3ccccc3NC(=O)c3csc(-c4ccccc4)n3)c3occc3c2)n1
InChIInChI=1S/C42H38N8O3S2/c51-39(45-31-10-4-6-12-35(31)49-18-15-43-16-19-49)34-26-55-42(48-34)29-22-28-14-21-53-38(28)30(23-29)37-24-44-17-20-50(37)36-13-7-5-11-32(36)46-40(52)33-25-54-41(47-33)27-8-2-1-3-9-27/h1-14,21-23,25-26,37,43-44H,15-20,24H2,(H,45,51)(H,46,52)
InChIKeyAQVJPPCAYYIJGM-UHFFFAOYSA-N
MW766.95 g/mol
LogP7.74
Rot. Bonds9

About 2-phenyl-N-[2-[2-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide

2-phenyl-N-[2-[2-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 126661522) has the molecular formula C42H38N8O3S2 and a molecular weight of 766.95 g/mol. Its IUPAC name is 2-phenyl-N-[2-[2-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-phenyl-N-[2-[2-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID126661522
Molecular FormulaC42H38N8O3S2
Molecular Weight766.95 g/mol
Exact Mass766.25
IUPAC Name2-phenyl-N-[2-[2-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(-c2cc(C3CNCCN3c3ccccc3NC(=O)c3csc(-c4ccccc4)n3)c3occc3c2)n1
InChIInChI=1S/C42H38N8O3S2/c51-39(45-31-10-4-6-12-35(31)49-18-15-43-16-19-49)34-26-55-42(48-34)29-22-28-14-21-53-38(28)30(23-29)37-24-44-17-20-50(37)36-13-7-5-11-32(36)46-40(52)33-25-54-41(47-33)27-8-2-1-3-9-27/h1-14,21-23,25-26,37,43-44H,15-20,24H2,(H,45,51)(H,46,52)
InChIKeyAQVJPPCAYYIJGM-UHFFFAOYSA-N
XLogP7.74
TPSA127.66 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.95
LogP ≤ 57.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-phenyl-N-[2-[2-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[2-[2-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-phenyl-N-[2-[2-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide (CID 126661522) is 2-phenyl-N-[2-[2-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-phenyl-N-[2-[2-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-phenyl-N-[2-[2-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2cc(C3CNCCN3c3ccccc3NC(=O)c3csc(-c4ccccc4)n3)c3occc3c2)n1.
What is the InChIKey of 2-phenyl-N-[2-[2-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is AQVJPPCAYYIJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N8O3S2/c51-39(45-31-10-4-6-12-35(31)49-18-15-43-16-19-49)34-26-55-42(48-34)29-22-28-14-21-53-38(28)30(23-29)37-24-44-17-20-50(37)36-13-7-5-11-32(36)46-40(52)33-25-54-41(47-33)27-8-2-1-3-9-27/h1-14,21-23,25-26,37,43-44H,15-20,24H2,(H,45,51)(H,46,52).
What are the key properties of 2-phenyl-N-[2-[2-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide?
2-phenyl-N-[2-[2-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 766.95 g/mol, XLogP of 7.74, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[2-[2-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126661522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).