(2Z)-2-[[4-[4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide

C29H25N7O6 — CID 155554382

IUPAC(2Z)-2-[[4-[4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
SMILESCOCc1nc(-c2ccnc(N3CCN(C(=O)c4ccc(/C=C5\Oc6c(C(N)=O)cccc6C5=O)cc4)CC3)n2)no1
InChIInChI=1S/C29H25N7O6/c1-40-16-23-33-27(34-42-23)21-9-10-31-29(32-21)36-13-11-35(12-14-36)28(39)18-7-5-17(6-8-18)15-22-24(37)19-3-2-4-20(26(30)38)25(19)41-22/h2-10,15H,11-14,16H2,1H3,(H2,30,38)/b22-15-
InChIKeyRXQSBZSFRJPXHW-JCMHNJIXSA-N
MW567.56 g/mol
LogP2.35
Rot. Bonds7

About (2Z)-2-[[4-[4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide

(2Z)-2-[[4-[4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (PubChem CID 155554382) has the molecular formula C29H25N7O6 and a molecular weight of 567.56 g/mol. Its IUPAC name is (2Z)-2-[[4-[4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[[4-[4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
PubChem CID155554382
Molecular FormulaC29H25N7O6
Molecular Weight567.56 g/mol
Exact Mass567.19
IUPAC Name(2Z)-2-[[4-[4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
SMILESCOCc1nc(-c2ccnc(N3CCN(C(=O)c4ccc(/C=C5\Oc6c(C(N)=O)cccc6C5=O)cc4)CC3)n2)no1
InChIInChI=1S/C29H25N7O6/c1-40-16-23-33-27(34-42-23)21-9-10-31-29(32-21)36-13-11-35(12-14-36)28(39)18-7-5-17(6-8-18)15-22-24(37)19-3-2-4-20(26(30)38)25(19)41-22/h2-10,15H,11-14,16H2,1H3,(H2,30,38)/b22-15-
InChIKeyRXQSBZSFRJPXHW-JCMHNJIXSA-N
XLogP2.35
TPSA166.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[[4-[4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
The IUPAC name of (2Z)-2-[[4-[4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (CID 155554382) is (2Z)-2-[[4-[4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2Z)-2-[[4-[4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
The canonical SMILES for (2Z)-2-[[4-[4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide is COCc1nc(-c2ccnc(N3CCN(C(=O)c4ccc(/C=C5\Oc6c(C(N)=O)cccc6C5=O)cc4)CC3)n2)no1.
What is the InChIKey of (2Z)-2-[[4-[4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
The InChIKey is RXQSBZSFRJPXHW-JCMHNJIXSA-N. The full InChI is InChI=1S/C29H25N7O6/c1-40-16-23-33-27(34-42-23)21-9-10-31-29(32-21)36-13-11-35(12-14-36)28(39)18-7-5-17(6-8-18)15-22-24(37)19-3-2-4-20(26(30)38)25(19)41-22/h2-10,15H,11-14,16H2,1H3,(H2,30,38)/b22-15-.
What are the key properties of (2Z)-2-[[4-[4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
(2Z)-2-[[4-[4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide has a molecular weight of 567.56 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide is sourced from PubChem (CID 155554382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).