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

C44H40N8O3S3 — CID 126661639

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[3-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzothiophen-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(-c2cc(C3CN(c4ccccc4NC(=O)c4csc(-c5ccc6c(c5)CCO6)n4)CCN3)c3sccc3c2)n1
InChIInChI=1S/C44H40N8O3S3/c53-41(35-25-57-43(49-35)29-9-10-39-27(21-29)11-19-55-39)48-33-6-2-4-8-38(33)52-18-15-46-34(24-52)31-23-30(22-28-12-20-56-40(28)31)44-50-36(26-58-44)42(54)47-32-5-1-3-7-37(32)51-16-13-45-14-17-51/h1-10,12,20-23,25-26,34,45-46H,11,13-19,24H2,(H,47,54)(H,48,53)
InChIKeyYKXRKPODQNJUTL-UHFFFAOYSA-N
MW825.06 g/mol
LogP8.15
Rot. Bonds9

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

2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[3-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzothiophen-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 126661639) has the molecular formula C44H40N8O3S3 and a molecular weight of 825.06 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[3-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzothiophen-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[3-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzothiophen-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID126661639
Molecular FormulaC44H40N8O3S3
Molecular Weight825.06 g/mol
Exact Mass824.24
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[3-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzothiophen-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(-c2cc(C3CN(c4ccccc4NC(=O)c4csc(-c5ccc6c(c5)CCO6)n4)CCN3)c3sccc3c2)n1
InChIInChI=1S/C44H40N8O3S3/c53-41(35-25-57-43(49-35)29-9-10-39-27(21-29)11-19-55-39)48-33-6-2-4-8-38(33)52-18-15-46-34(24-52)31-23-30(22-28-12-20-56-40(28)31)44-50-36(26-58-44)42(54)47-32-5-1-3-7-37(32)51-16-13-45-14-17-51/h1-10,12,20-23,25-26,34,45-46H,11,13-19,24H2,(H,47,54)(H,48,53)
InChIKeyYKXRKPODQNJUTL-UHFFFAOYSA-N
XLogP8.15
TPSA123.75 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.06
LogP ≤ 58.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[3-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzothiophen-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[3-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzothiophen-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide (CID 126661639) is 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[3-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzothiophen-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[3-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzothiophen-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[3-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzothiophen-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2cc(C3CN(c4ccccc4NC(=O)c4csc(-c5ccc6c(c5)CCO6)n4)CCN3)c3sccc3c2)n1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[3-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzothiophen-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is YKXRKPODQNJUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N8O3S3/c53-41(35-25-57-43(49-35)29-9-10-39-27(21-29)11-19-55-39)48-33-6-2-4-8-38(33)52-18-15-46-34(24-52)31-23-30(22-28-12-20-56-40(28)31)44-50-36(26-58-44)42(54)47-32-5-1-3-7-37(32)51-16-13-45-14-17-51/h1-10,12,20-23,25-26,34,45-46H,11,13-19,24H2,(H,47,54)(H,48,53).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[3-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzothiophen-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide?
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[3-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzothiophen-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 825.06 g/mol, XLogP of 8.15, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[3-[5-[4-[(2-piperazin-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzothiophen-7-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126661639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).