2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]benzamide

C26H26N4O4S — CID 26396613

IUPAC2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]benzamide
SMILESO=C1CCN(c2ccccc2C(=O)NCCN2Cc3ccccc3O[C@H](c3ccsc3)C2)C(=O)N1
InChIInChI=1S/C26H26N4O4S/c31-24-9-12-30(26(33)28-24)21-7-3-2-6-20(21)25(32)27-11-13-29-15-18-5-1-4-8-22(18)34-23(16-29)19-10-14-35-17-19/h1-8,10,14,17,23H,9,11-13,15-16H2,(H,27,32)(H,28,31,33)/t23-/m0/s1
InChIKeyRIPKJYRFWDPJCF-QHCPKHFHSA-N
MW490.59 g/mol
LogP3.56
Rot. Bonds6

About 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]benzamide

2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]benzamide (PubChem CID 26396613) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]benzamide
PubChem CID26396613
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]benzamide
SMILESO=C1CCN(c2ccccc2C(=O)NCCN2Cc3ccccc3O[C@H](c3ccsc3)C2)C(=O)N1
InChIInChI=1S/C26H26N4O4S/c31-24-9-12-30(26(33)28-24)21-7-3-2-6-20(21)25(32)27-11-13-29-15-18-5-1-4-8-22(18)34-23(16-29)19-10-14-35-17-19/h1-8,10,14,17,23H,9,11-13,15-16H2,(H,27,32)(H,28,31,33)/t23-/m0/s1
InChIKeyRIPKJYRFWDPJCF-QHCPKHFHSA-N
XLogP3.56
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]benzamide?
The IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]benzamide (CID 26396613) is 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]benzamide.
What is the SMILES notation for 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]benzamide?
The canonical SMILES for 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]benzamide is O=C1CCN(c2ccccc2C(=O)NCCN2Cc3ccccc3O[C@H](c3ccsc3)C2)C(=O)N1.
What is the InChIKey of 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]benzamide?
The InChIKey is RIPKJYRFWDPJCF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N4O4S/c31-24-9-12-30(26(33)28-24)21-7-3-2-6-20(21)25(32)27-11-13-29-15-18-5-1-4-8-22(18)34-23(16-29)19-10-14-35-17-19/h1-8,10,14,17,23H,9,11-13,15-16H2,(H,27,32)(H,28,31,33)/t23-/m0/s1.
What are the key properties of 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]benzamide?
2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]benzamide has a molecular weight of 490.59 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-[(2R)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]benzamide is sourced from PubChem (CID 26396613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).