5-[6-[5-[4-(1,3-benzothiazol-2-yl)butanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methyl-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide

C35H27N11O3S — CID 137213612

IUPAC5-[6-[5-[4-(1,3-benzothiazol-2-yl)butanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methyl-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2nnc(-c3ccccn3)[nH]2)oc2ccc(-c3ccc(-c4nnc(NC(=O)CCCc5nc6ccccc6s5)[nH]4)nc3)cc12
InChIInChI=1S/C35H27N11O3S/c1-19-22-17-20(13-15-26(22)49-30(19)33(48)42-35-41-31(43-46-35)24-8-4-5-16-36-24)21-12-14-25(37-18-21)32-40-34(45-44-32)39-28(47)10-6-11-29-38-23-7-2-3-9-27(23)50-29/h2-5,7-9,12-18H,6,10-11H2,1H3,(H2,39,40,44,45,47)(H2,41,42,43,46,48)
InChIKeyYVGAKBFWNXFLIP-UHFFFAOYSA-N
MW681.74 g/mol
LogP6.59
Rot. Bonds10

About 5-[6-[5-[4-(1,3-benzothiazol-2-yl)butanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methyl-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide

5-[6-[5-[4-(1,3-benzothiazol-2-yl)butanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methyl-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide (PubChem CID 137213612) has the molecular formula C35H27N11O3S and a molecular weight of 681.74 g/mol. Its IUPAC name is 5-[6-[5-[4-(1,3-benzothiazol-2-yl)butanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methyl-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[6-[5-[4-(1,3-benzothiazol-2-yl)butanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methyl-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide
PubChem CID137213612
Molecular FormulaC35H27N11O3S
Molecular Weight681.74 g/mol
Exact Mass681.20
IUPAC Name5-[6-[5-[4-(1,3-benzothiazol-2-yl)butanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methyl-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2nnc(-c3ccccn3)[nH]2)oc2ccc(-c3ccc(-c4nnc(NC(=O)CCCc5nc6ccccc6s5)[nH]4)nc3)cc12
InChIInChI=1S/C35H27N11O3S/c1-19-22-17-20(13-15-26(22)49-30(19)33(48)42-35-41-31(43-46-35)24-8-4-5-16-36-24)21-12-14-25(37-18-21)32-40-34(45-44-32)39-28(47)10-6-11-29-38-23-7-2-3-9-27(23)50-29/h2-5,7-9,12-18H,6,10-11H2,1H3,(H2,39,40,44,45,47)(H2,41,42,43,46,48)
InChIKeyYVGAKBFWNXFLIP-UHFFFAOYSA-N
XLogP6.59
TPSA193.15 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.74
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 5-[6-[5-[4-(1,3-benzothiazol-2-yl)butanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methyl-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[5-[4-(1,3-benzothiazol-2-yl)butanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methyl-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[6-[5-[4-(1,3-benzothiazol-2-yl)butanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methyl-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide (CID 137213612) is 5-[6-[5-[4-(1,3-benzothiazol-2-yl)butanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methyl-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[6-[5-[4-(1,3-benzothiazol-2-yl)butanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methyl-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[6-[5-[4-(1,3-benzothiazol-2-yl)butanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methyl-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2nnc(-c3ccccn3)[nH]2)oc2ccc(-c3ccc(-c4nnc(NC(=O)CCCc5nc6ccccc6s5)[nH]4)nc3)cc12.
What is the InChIKey of 5-[6-[5-[4-(1,3-benzothiazol-2-yl)butanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methyl-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide?
The InChIKey is YVGAKBFWNXFLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N11O3S/c1-19-22-17-20(13-15-26(22)49-30(19)33(48)42-35-41-31(43-46-35)24-8-4-5-16-36-24)21-12-14-25(37-18-21)32-40-34(45-44-32)39-28(47)10-6-11-29-38-23-7-2-3-9-27(23)50-29/h2-5,7-9,12-18H,6,10-11H2,1H3,(H2,39,40,44,45,47)(H2,41,42,43,46,48).
What are the key properties of 5-[6-[5-[4-(1,3-benzothiazol-2-yl)butanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methyl-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide?
5-[6-[5-[4-(1,3-benzothiazol-2-yl)butanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methyl-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide has a molecular weight of 681.74 g/mol, XLogP of 6.59, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[5-[4-(1,3-benzothiazol-2-yl)butanoylamino]-4H-1,2,4-triazol-3-yl]-3-pyridinyl]-3-methyl-N-(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 137213612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).