2-[1-[4-[3-[[2-(1-benzofuran-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]indol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C42H37N11O3S2 — CID 126661517

IUPAC2-[1-[4-[3-[[2-(1-benzofuran-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]indol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNC(n2c(-c3nc(C(=O)Nc4cnccc4N4CCNCC4)cs3)cc3ccccc32)C1)c1csc(-c2cc3ccccc3o2)n1
InChIInChI=1S/C42H37N11O3S2/c54-39(47-28-21-44-11-9-33(28)51-16-13-43-14-17-51)30-24-57-41(49-30)35-19-26-5-1-3-7-32(26)53(35)38-23-52(18-15-46-38)34-10-12-45-22-29(34)48-40(55)31-25-58-42(50-31)37-20-27-6-2-4-8-36(27)56-37/h1-12,19-22,24-25,38,43,46H,13-18,23H2,(H,47,54)(H,48,55)
InChIKeyNBXXXLOIALVNIT-UHFFFAOYSA-N
MW807.97 g/mol
LogP6.95
Rot. Bonds9

About 2-[1-[4-[3-[[2-(1-benzofuran-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]indol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-[1-[4-[3-[[2-(1-benzofuran-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]indol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 126661517) has the molecular formula C42H37N11O3S2 and a molecular weight of 807.97 g/mol. Its IUPAC name is 2-[1-[4-[3-[[2-(1-benzofuran-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]indol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[4-[3-[[2-(1-benzofuran-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]indol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID126661517
Molecular FormulaC42H37N11O3S2
Molecular Weight807.97 g/mol
Exact Mass807.25
IUPAC Name2-[1-[4-[3-[[2-(1-benzofuran-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]indol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNC(n2c(-c3nc(C(=O)Nc4cnccc4N4CCNCC4)cs3)cc3ccccc32)C1)c1csc(-c2cc3ccccc3o2)n1
InChIInChI=1S/C42H37N11O3S2/c54-39(47-28-21-44-11-9-33(28)51-16-13-43-14-17-51)30-24-57-41(49-30)35-19-26-5-1-3-7-32(26)53(35)38-23-52(18-15-46-38)34-10-12-45-22-29(34)48-40(55)31-25-58-42(50-31)37-20-27-6-2-4-8-36(27)56-37/h1-12,19-22,24-25,38,43,46H,13-18,23H2,(H,47,54)(H,48,55)
InChIKeyNBXXXLOIALVNIT-UHFFFAOYSA-N
XLogP6.95
TPSA158.37 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.97
LogP ≤ 56.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-[1-[4-[3-[[2-(1-benzofuran-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]indol-2-yl]-N-(4-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-[4-[3-[[2-(1-benzofuran-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]indol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[4-[3-[[2-(1-benzofuran-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]indol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 126661517) is 2-[1-[4-[3-[[2-(1-benzofuran-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]indol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[4-[3-[[2-(1-benzofuran-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]indol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[4-[3-[[2-(1-benzofuran-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]indol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is O=C(Nc1cnccc1N1CCNC(n2c(-c3nc(C(=O)Nc4cnccc4N4CCNCC4)cs3)cc3ccccc32)C1)c1csc(-c2cc3ccccc3o2)n1.
What is the InChIKey of 2-[1-[4-[3-[[2-(1-benzofuran-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]indol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NBXXXLOIALVNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N11O3S2/c54-39(47-28-21-44-11-9-33(28)51-16-13-43-14-17-51)30-24-57-41(49-30)35-19-26-5-1-3-7-32(26)53(35)38-23-52(18-15-46-38)34-10-12-45-22-29(34)48-40(55)31-25-58-42(50-31)37-20-27-6-2-4-8-36(27)56-37/h1-12,19-22,24-25,38,43,46H,13-18,23H2,(H,47,54)(H,48,55).
What are the key properties of 2-[1-[4-[3-[[2-(1-benzofuran-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]indol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[1-[4-[3-[[2-(1-benzofuran-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]indol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 807.97 g/mol, XLogP of 6.95, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[3-[[2-(1-benzofuran-2-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazin-2-yl]indol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126661517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).