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

C42H36N10O3S3 — CID 126661500

IUPAC2-(1-benzothiophen-5-yl)-N-[4-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(-c2cc(C3CN(c4ccncc4NC(=O)c4csc(-c5ccc6sccc6c5)n4)CCN3)c3occc3c2)n1
InChIInChI=1S/C42H36N10O3S3/c53-39(33-23-57-41(49-33)27-1-2-37-25(17-27)6-16-56-37)48-31-21-45-8-4-36(31)52-14-11-46-32(22-52)29-19-28(18-26-5-15-55-38(26)29)42-50-34(24-58-42)40(54)47-30-20-44-7-3-35(30)51-12-9-43-10-13-51/h1-8,15-21,23-24,32,43,46H,9-14,22H2,(H,47,54)(H,48,53)
InChIKeyXEIFKQSXCOATGJ-UHFFFAOYSA-N
MW825.02 g/mol
LogP7.75
Rot. Bonds9

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

2-(1-benzothiophen-5-yl)-N-[4-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide (PubChem CID 126661500) has the molecular formula C42H36N10O3S3 and a molecular weight of 825.02 g/mol. Its IUPAC name is 2-(1-benzothiophen-5-yl)-N-[4-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-benzothiophen-5-yl)-N-[4-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
PubChem CID126661500
Molecular FormulaC42H36N10O3S3
Molecular Weight825.02 g/mol
Exact Mass824.21
IUPAC Name2-(1-benzothiophen-5-yl)-N-[4-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1csc(-c2cc(C3CN(c4ccncc4NC(=O)c4csc(-c5ccc6sccc6c5)n4)CCN3)c3occc3c2)n1
InChIInChI=1S/C42H36N10O3S3/c53-39(33-23-57-41(49-33)27-1-2-37-25(17-27)6-16-56-37)48-31-21-45-8-4-36(31)52-14-11-46-32(22-52)29-19-28(18-26-5-15-55-38(26)29)42-50-34(24-58-42)40(54)47-30-20-44-7-3-35(30)51-12-9-43-10-13-51/h1-8,15-21,23-24,32,43,46H,9-14,22H2,(H,47,54)(H,48,53)
InChIKeyXEIFKQSXCOATGJ-UHFFFAOYSA-N
XLogP7.75
TPSA153.44 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.02
LogP ≤ 57.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-5-yl)-N-[4-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-benzothiophen-5-yl)-N-[4-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide (CID 126661500) is 2-(1-benzothiophen-5-yl)-N-[4-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-benzothiophen-5-yl)-N-[4-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-benzothiophen-5-yl)-N-[4-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide is O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2cc(C3CN(c4ccncc4NC(=O)c4csc(-c5ccc6sccc6c5)n4)CCN3)c3occc3c2)n1.
What is the InChIKey of 2-(1-benzothiophen-5-yl)-N-[4-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The InChIKey is XEIFKQSXCOATGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N10O3S3/c53-39(33-23-57-41(49-33)27-1-2-37-25(17-27)6-16-56-37)48-31-21-45-8-4-36(31)52-14-11-46-32(22-52)29-19-28(18-26-5-15-55-38(26)29)42-50-34(24-58-42)40(54)47-30-20-44-7-3-35(30)51-12-9-43-10-13-51/h1-8,15-21,23-24,32,43,46H,9-14,22H2,(H,47,54)(H,48,53).
What are the key properties of 2-(1-benzothiophen-5-yl)-N-[4-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
2-(1-benzothiophen-5-yl)-N-[4-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide has a molecular weight of 825.02 g/mol, XLogP of 7.75, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-5-yl)-N-[4-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-1-benzofuran-7-yl]piperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126661500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).