3-oxo-N-[4-pyridin-2-yl-5-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]-1-benzofuran-3-yl]methyl]-1,3-thiazol-2-yl]-4H-1,4-benzoxazine-7-carboxamide

C35H23N7O5S2 — CID 146521498

IUPAC3-oxo-N-[4-pyridin-2-yl-5-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]-1-benzofuran-3-yl]methyl]-1,3-thiazol-2-yl]-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)Nc3nc(-c4ccccn4)c(Cc4c(C(=O)Nc5nc(-c6ccccn6)cs5)oc5ccccc45)s3)ccc2N1
InChIInChI=1S/C35H23N7O5S2/c43-29-17-46-27-15-19(11-12-23(27)38-29)32(44)41-35-40-30(24-9-4-6-14-37-24)28(49-35)16-21-20-7-1-2-10-26(20)47-31(21)33(45)42-34-39-25(18-48-34)22-8-3-5-13-36-22/h1-15,18H,16-17H2,(H,38,43)(H,39,42,45)(H,40,41,44)
InChIKeyJJNZWLCTIRWHLF-UHFFFAOYSA-N
MW685.75 g/mol
LogP6.90
Rot. Bonds8

About 3-oxo-N-[4-pyridin-2-yl-5-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]-1-benzofuran-3-yl]methyl]-1,3-thiazol-2-yl]-4H-1,4-benzoxazine-7-carboxamide

3-oxo-N-[4-pyridin-2-yl-5-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]-1-benzofuran-3-yl]methyl]-1,3-thiazol-2-yl]-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 146521498) has the molecular formula C35H23N7O5S2 and a molecular weight of 685.75 g/mol. Its IUPAC name is 3-oxo-N-[4-pyridin-2-yl-5-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]-1-benzofuran-3-yl]methyl]-1,3-thiazol-2-yl]-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound Name3-oxo-N-[4-pyridin-2-yl-5-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]-1-benzofuran-3-yl]methyl]-1,3-thiazol-2-yl]-4H-1,4-benzoxazine-7-carboxamide
PubChem CID146521498
Molecular FormulaC35H23N7O5S2
Molecular Weight685.75 g/mol
Exact Mass685.12
IUPAC Name3-oxo-N-[4-pyridin-2-yl-5-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]-1-benzofuran-3-yl]methyl]-1,3-thiazol-2-yl]-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)Nc3nc(-c4ccccn4)c(Cc4c(C(=O)Nc5nc(-c6ccccn6)cs5)oc5ccccc45)s3)ccc2N1
InChIInChI=1S/C35H23N7O5S2/c43-29-17-46-27-15-19(11-12-23(27)38-29)32(44)41-35-40-30(24-9-4-6-14-37-24)28(49-35)16-21-20-7-1-2-10-26(20)47-31(21)33(45)42-34-39-25(18-48-34)22-8-3-5-13-36-22/h1-15,18H,16-17H2,(H,38,43)(H,39,42,45)(H,40,41,44)
InChIKeyJJNZWLCTIRWHLF-UHFFFAOYSA-N
XLogP6.90
TPSA161.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.75
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-oxo-N-[4-pyridin-2-yl-5-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]-1-benzofuran-3-yl]methyl]-1,3-thiazol-2-yl]-4H-1,4-benzoxazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[4-pyridin-2-yl-5-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]-1-benzofuran-3-yl]methyl]-1,3-thiazol-2-yl]-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of 3-oxo-N-[4-pyridin-2-yl-5-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]-1-benzofuran-3-yl]methyl]-1,3-thiazol-2-yl]-4H-1,4-benzoxazine-7-carboxamide (CID 146521498) is 3-oxo-N-[4-pyridin-2-yl-5-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]-1-benzofuran-3-yl]methyl]-1,3-thiazol-2-yl]-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for 3-oxo-N-[4-pyridin-2-yl-5-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]-1-benzofuran-3-yl]methyl]-1,3-thiazol-2-yl]-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for 3-oxo-N-[4-pyridin-2-yl-5-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]-1-benzofuran-3-yl]methyl]-1,3-thiazol-2-yl]-4H-1,4-benzoxazine-7-carboxamide is O=C1COc2cc(C(=O)Nc3nc(-c4ccccn4)c(Cc4c(C(=O)Nc5nc(-c6ccccn6)cs5)oc5ccccc45)s3)ccc2N1.
What is the InChIKey of 3-oxo-N-[4-pyridin-2-yl-5-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]-1-benzofuran-3-yl]methyl]-1,3-thiazol-2-yl]-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is JJNZWLCTIRWHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N7O5S2/c43-29-17-46-27-15-19(11-12-23(27)38-29)32(44)41-35-40-30(24-9-4-6-14-37-24)28(49-35)16-21-20-7-1-2-10-26(20)47-31(21)33(45)42-34-39-25(18-48-34)22-8-3-5-13-36-22/h1-15,18H,16-17H2,(H,38,43)(H,39,42,45)(H,40,41,44).
What are the key properties of 3-oxo-N-[4-pyridin-2-yl-5-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]-1-benzofuran-3-yl]methyl]-1,3-thiazol-2-yl]-4H-1,4-benzoxazine-7-carboxamide?
3-oxo-N-[4-pyridin-2-yl-5-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]-1-benzofuran-3-yl]methyl]-1,3-thiazol-2-yl]-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 685.75 g/mol, XLogP of 6.90, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[4-pyridin-2-yl-5-[[2-[(4-pyridin-2-yl-1,3-thiazol-2-yl)carbamoyl]-1-benzofuran-3-yl]methyl]-1,3-thiazol-2-yl]-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 146521498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).