2-[5-[2-[5-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]furan-2-yl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide

C31H20ClN11O4S — CID 137213626

IUPAC2-[5-[2-[5-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]furan-2-yl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nnc(-c2ccccn2)[nH]1)c1csc(-c2ccc(-c3ccnc(-c4nnc(NC(=O)C5Cc6cc(Cl)ccc6O5)[nH]4)c3)o2)n1
InChIInChI=1S/C31H20ClN11O4S/c32-17-4-5-22-16(11-17)13-24(47-22)28(45)39-31-37-26(41-43-31)19-12-15(8-10-34-19)21-6-7-23(46-21)29-35-20(14-48-29)27(44)38-30-36-25(40-42-30)18-3-1-2-9-33-18/h1-12,14,24H,13H2,(H2,36,38,40,42,44)(H2,37,39,41,43,45)
InChIKeyZAJCRFBVSFGYNU-UHFFFAOYSA-N
MW678.09 g/mol
LogP5.28
Rot. Bonds8

About 2-[5-[2-[5-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]furan-2-yl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide

2-[5-[2-[5-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]furan-2-yl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide (PubChem CID 137213626) has the molecular formula C31H20ClN11O4S and a molecular weight of 678.09 g/mol. Its IUPAC name is 2-[5-[2-[5-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]furan-2-yl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[5-[2-[5-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]furan-2-yl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide
PubChem CID137213626
Molecular FormulaC31H20ClN11O4S
Molecular Weight678.09 g/mol
Exact Mass677.11
IUPAC Name2-[5-[2-[5-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]furan-2-yl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nnc(-c2ccccn2)[nH]1)c1csc(-c2ccc(-c3ccnc(-c4nnc(NC(=O)C5Cc6cc(Cl)ccc6O5)[nH]4)c3)o2)n1
InChIInChI=1S/C31H20ClN11O4S/c32-17-4-5-22-16(11-17)13-24(47-22)28(45)39-31-37-26(41-43-31)19-12-15(8-10-34-19)21-6-7-23(46-21)29-35-20(14-48-29)27(44)38-30-36-25(40-42-30)18-3-1-2-9-33-18/h1-12,14,24H,13H2,(H2,36,38,40,42,44)(H2,37,39,41,43,45)
InChIKeyZAJCRFBVSFGYNU-UHFFFAOYSA-N
XLogP5.28
TPSA202.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.09
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[5-[2-[5-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]furan-2-yl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[5-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]furan-2-yl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[5-[2-[5-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]furan-2-yl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide (CID 137213626) is 2-[5-[2-[5-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]furan-2-yl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[5-[2-[5-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]furan-2-yl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[5-[2-[5-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]furan-2-yl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide is O=C(Nc1nnc(-c2ccccn2)[nH]1)c1csc(-c2ccc(-c3ccnc(-c4nnc(NC(=O)C5Cc6cc(Cl)ccc6O5)[nH]4)c3)o2)n1.
What is the InChIKey of 2-[5-[2-[5-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]furan-2-yl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZAJCRFBVSFGYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClN11O4S/c32-17-4-5-22-16(11-17)13-24(47-22)28(45)39-31-37-26(41-43-31)19-12-15(8-10-34-19)21-6-7-23(46-21)29-35-20(14-48-29)27(44)38-30-36-25(40-42-30)18-3-1-2-9-33-18/h1-12,14,24H,13H2,(H2,36,38,40,42,44)(H2,37,39,41,43,45).
What are the key properties of 2-[5-[2-[5-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]furan-2-yl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide?
2-[5-[2-[5-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]furan-2-yl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 678.09 g/mol, XLogP of 5.28, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[5-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-4H-1,2,4-triazol-3-yl]-4-pyridinyl]furan-2-yl]-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137213626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).